Computing across the Chemistry Curriculum (CaCC)
an ad-hoc sub-committee of the Undergraduate Curriculum Committee
Charge: “…make a recommendation about an integrated approach to software in our
undergraduate program…”
Refined as of 9/17/03: Which program, CAChe or SPARTAN should we recommend to the
faculty for broad adoption? (CAChe and SPARTAN are available on Daffy, and
elsewhere if you wish to test them out.)
Deadlines:
None formally set for us or by us.
Aug 27 & 28th – online presentation of ChemDraw and Chem3D
1 October 03 – SLS requests due.
George Purvis (CaChe) Seminar, 2 October 03 (ChemEd speaker for Fall 03).
Lisa Bell-Loncella, CRM Symposium presentation, 20 Oct 03.
Committee Concluding Email, 9/30/03
Thanks for your opinions. Here is what I decided/did:
1. I submitted a request to SLS, from me (not from the committee, not from the
department), in support of Lisa's CAChe request. I feel this request is lacking in that it
has come from two individual faculty (Lisa in Aug, Joe in Sept) and does not have the
"weight" of the department behind it. Part of my motivation in doing this was to ensure
the package we've been discussing is the one in the queue at SLS and has not become
lost.
2. I have "formally" requested Ken " to schedule a faculty meeting to consider the CaCC
proposal that CAChe be adopted as the computational package recommended by the
Department for licensing by the University for use by everyone (students, staff, faculty,
including regionals) and especially by students in all Chemistry classes?"
At this meeting we will discuss CAChe and Spartan, and have the faculty vote to decide
which package to recommend to SLS. I presume that a faculty supported
recommendation to SLS for a $15k expenditure is much more likely to be supported than
one from an individual or two. If the faculty chose Spartan over CAChe, then we could
withdraw the CAChe request - but we want to do that before the Univesity signs a
contract or even wastes a lot of their time pursuing something the collective we don't
want anymore.
3. If anyone wants to keep the Spartan option going, I suggest that they (and its ok if
there are multiple requests) submit a request to SLS
(http://technology.pitt.edu/software/software_request.html) today. Brian's response,
shared earlier, indicated a hard deadline of 10/1. Depending on the outcome of #2, either
the Spartan request has to already have been submitted, or we have to wait till Feb 1 for
consideration for Spartan adoption for the Fall 04 term.
I don't think it is a good idea for me to recommend two competiting packages. I have no
information as to whether we improve or otherwise, our chances of getting a package
adopted, by having competiting packages recommended by individuals in the queue. But
since individuals are welcome to make recommendations, having differing individual
recommendations is allowed.
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4. That leaves the committee two chores - to write up the recommendation of the CaCC
for distribution to the faculty in advance of the Faculty meeting, and to prepare a short
presentation.
Cheers,
Joe G.
General Questions to be answered…
1. Do we want to propose a specific computational chemistry software package that could
be introduced in General Chemistry and usage further developed as the students advanced
throughout the Chemistry curriculum?
2. Do we want to recommend (or establish assistance mechanisms) for the use of already
available software packages for enhanced chemical instruction (e.g., Excel Worksheets,
MathCad tutorials, etc.)?
3. Do we want to recommend (or establish evaluation mechanisms) for the use of already
available visualizations and animations for enhanced chemical instruction?
Specific Questions to be answered for each package considered…
 Licensing policy for that software (e.g., available for personal and lab computers)?
 Money (price; who pays – SLS? Dept? Students? Other?)
 Primarily I would like to be able to EXPLORE, to have students ask "What if" and get
the answer quickly. Thus there are two aspects: firstly, to be able to change a parameter
easily and secondly, for the system to produce the result of that change quickly (1/2
minute, not 15 minutes). Some examples of this capability would be useful in the demos
of the software packages.
9/17/03 Questions...
 Does CAChe animate vibrations?
 Does CAChe have a shallow learning curve?
Procedural Questions to be answered…
 Design/conduct a faculty survey? Ans – no interest in this at this time.
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Committee Invitations and Participants…
Invited
Joe G
David Pratt
Michael
George
Lance
Eugene
Len
David Waldeck
Ken (ex officio)
Lisa
Others in
attendance
12 Aug
03
9:00 am
18 Aug 03
11:00 am
25 Aug 03
3:30 pm
3 Sep 03
9:00 am
10 Sep 03
9:00 am
17 Sep 03
9:00 am
24 Sep 03
9:00 am
X
X
X
X
X
X
X
X
X
X
X
X
X
X
X
X
X
X
X
X
X
X
X
X
X
X
(traveling)
X
X
X
X
X
X
X
X
X
X
X
X
X
X
X
X
Stephane
X
X
Stephane
X
Chris S.
X
X
X
Valerie,
Kadir
Computational chemistry software packages mentioned (committee member investigating)…
(Note also, for demo purposes, we plan to install all packages on the 3D computer system).
 PC Model (George)
Demo’d by George 9/3.
 Chem3D (David P.)
Demo being arranged
 CaChe (Lisa)
Demo’d by Lisa 8/25.
 MOE
Demo’d by Chris 8/25.
 HyperChem
Demo’d by David Waldeck 9/3.
 PC Spartan / Spartan View (Eugene)
Demo’d by Valerie on 9/10.
 PC Gaussian / GausView
Demo’d by Kadir on 9/10.
Random notes…
 Inquire of Len Kogut, use of computational chemistry software in the Integrated
Curriculum. 8/18 – Len joined us; nothing special happening in IC.
 TA/TF (limited) support request filed with Steve Weber 8/6/03. Note added 8/18 – the
PChem lab TAs, who are required to spend some time staffing the JCC, can also help in
this regard.
 Eric Polinko (BioSci) indicates no one is interested in CAChe.
Available from Faculty Computing Download site (as of 8/18/03)…
 HyperChem, Professional 6.0
 CambridgeSoft, ChemOffice (2002 & Pro 5)
In Student Computer Labs (as of 8/18/03)…
 Cambridge Soft, ChemOffice 2002
In the JCC (as of 9/1/03)...
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




PC Model 8
MOE
Hyperchem 5.1
PC Gaussian 03
ChemOffice (w/ Chem3D) 3.5
Currently Yearly Departmental Computational Package Expenses (ESTIMATED)...
I heard back from Ken. He believes they paid $4500 for Gaussian and GaussView (which allows
it to be on every desk top on the Oakland campus (but cannot be taken off campus). I believe
that HyperChem is $6K annually. MacroModel cost $3000 back in 1996 for 5.5, Spartan was
similar in price and we have a license for that (SGI). ChemOffice single user for education is in
the $1000 range, so our site license for that is in the $10K-20K range. I’m sure we have at least
10 or more people with MacSpartan or similar single user licenses that have spent in the $10K20K range. I think a fair estimate is in the 30-50K range with at least annual $10K upgrades or
the like.
Additional Computational Needs...
 Solid state: software designed to demonstrate the structure of solids-unit cells for various
lattices; packing of spheres, etc (Len)
 Polymer (Toby)
General Web sites…
 Molecules.org (Molecular Modeling for Chemical Education)
 CaChe (http://www.cachesoftware.com/cache/education.shtml)
 Apple’s Chem page (http://www.apple.com/scitech/physicalscience/chemistry/)
Animation/Visualization Collections (or at least starting points for such)...
 MERLOT -- http://www.merlot.org/Home.po
 NDSL -- http://nsdl.org/render.userLayoutRootNode.uP
Tasks...
 8/12/03: Each committee member will provide a list of what a computational chemistry
package would be used fore.
 8/18/03: At the next meeting, Joe should organize 2 speakers, each to take 30 minutes to
demonstrate PC Model and Chem3D for the completion of specific tasks – not really a
training exercise, but rather a demonstration of higher end capabilities. Follow up in
subsequent weeks with other packages.
 Tasks? (from the Chem 0340 Lab Manual)
http://www.pitt.edu/~bandik/organicweb/modeling1.html
http://www.pitt.edu/~bandik/organicweb/modeling2.html
http://www.pitt.edu/~bandik/organicweb/modeling3.html
http://www.pitt.edu/~bandik/organicweb/modeling4.html
Chem3D...
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

Can find no advocate or power user of this software.
Have heard lots of people remark that it is not user friendly.
PC Model...
 DK (TA) mentioned that this program had “horrible problems” summer 03.
 Version 4, upgraded to Version 6.
 Sumemr 2003, Version 6 upgraded to Version 8 ($1700 cost)
CaChe…
 $15k/year, site license, all 5 campuses, including personal computers.
CAChe Strengths (Sales speak)
"CAChe is for chemists who want to use computational chemistry as a tool."
1. Lower cost per seat- AASL (CAChe $4000/unlimited use).
2. CAChe ProjectLeader's offers a pre-prepared library of computational procedures, including
a default procedure for each property, for over 100 different properties, with automatic batch
calculation.
3. In addition to quantum mechanic properties, CAChe's ProjectLeader can automatically batch
compute a wide range of topological indices such as Kier & Hall indices, various atom
counts, and functional group counts.
4. CAChe ProjectLeader's offers built-in regression analysis tools for QSAR and QSPR.
5. CAChe ProjectLeader can compute sample component properties such as Atom properties
including partial charge, susceptibility to electrophilic or radical attack, NMR chemical shift,
etc.
6. CAChe ProjectLeader can automatically import and export whole batches of structures in the
MDL SD file format, to communicate effectively with corporate databases. This is much
faster and more convenient than dealing with individual molecule files, one at a time.
7. Higher accuracy for semi-empirical with new PM5. All main group elements for semiempirical with PM5. Spartan has only PM3 and AM1 with fewer elements and lower
accuracy.
8. CAChe has Molecular Dynamics.
9. More extensive conformation searching. CAChe offers four different methods to suit
different situations: exhaustive searching with the ability to generate potential energy
surfaces, sequential searching, CONFLEX, and Molecular Dynamics.
10. Automatic Sequence Alignment.
11. CAChe's special protein analysis tools such as Accessible surface, Crevice map, and Ligand
pocket.
12. CAChe has four methods for transition state searching: modify T-state structure from library,
estimate (guess) structure, identify T-state from potential energy surface, and Saddle
calculation.
13. Quantum mechanics for giant molecules. CAChe's semi-empirical method, MOPAC, can
calculate properties for systems of up to 20,000 atoms.
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14. The computational exercises in "Teaching with CAChe" have been integrated with
experimental laboratory work in General, Organic, Inorganic and Physical Chemistry.
15. Property-driven interface in ProjectLeader and WorkSpace makes CAChe easier to learn and
use for experimental chemists.
16. Quantum calculations in CAChe can handle multiple molecules.
17. More flexible builder in CAChe can create hyper-valent atoms with any geometry.
18. CAChe has integrated an interface to "Gaussian", the industry leader for ab initio
calculations.
19. CAChe can optimize geometries and compute the wave function for ALL elements up to 103
20. CAChe can superimpose to molecular structures
21. CAChe can superimpose selected amino acids of two proteins (superimpose groups).
22. CAChe ActiveSite provides automated docking with flexible or rigid ligands & side chains.
23. Plot reaction paths automatically.
Annual Academic Site License Information
The CAChe Annual Academic Site License (AASL) allows the University to install CAChe on
any computer on campus AND allows students/faculty/staff to take CAChe home to install on
personal desktops and/or laptops. In addition, the AASL includes Support which entitles the
University to any updates to the software throughout the year and email/telephone support for
any questions or difficulties relating to the CAChe Software.
The license key provided with the AASL is not computer specific, which speeds up installations
for the campus computing center. It also allows installations from a CD image to be placed on
the network for installations on campus. CAChe does NOT require a hardware dongle to run the
software.
CAChe currently is available on Windows and Macintosh platforms. With the AASL, the
University is entitled to both platforms.
Under the end user license agreement, the University is allows to copy the CAChe Software and
the AASL license key for distribution to all students/faculty/staff.
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PC Spartan...
 8/19/03 – Eugene: I talked to Spartan today. I asked them to send 3 copies of their full
version (between $550-$1000ea.), and 3 copies of their student version ($50 ea.) for
evaluation. They are sending an evaluation license agreement so we don't have to pay
anything right now
 8/25/03 – 3 copies of Student version and 3 copies of Full version provided to Eugene for
committee use. (KDJ also provided a copy of the Student version to JJG).
 8/28/03 -- Wagner working with company re: quotation.
 9/2/03 -Greetings from Wavefunction, Inc. In anticipation of the new school year, we are
pleased to announce the arrival of 3 new molecular modeling applications, available
September 15th, 2003.
Spartan'04 for Windows - The ultimate desktop chemistry application for research
chemists from industry to academia. Organized behind the most sophisticated (yet
intuitive) interface in the business. New NMR, UV/vis, Solvation, and Database modules
extend Spartan's investigative diversity--putting even more ‘chemistry at your fingertips.
http://www.wavefun.com/software/spartan04_win/win_main.html
Spartan'04 Essential for Windows - The ideal application for both teaching and research.
Discover what molecular modeling can do for your lectures and laboratory activities.
www.wavefun.com/software/spartan04_win_essential/win_essential_main.html
Spartan Student Edition - Finally, a serious molecular modeling package for teaching and
learning chemistry. Combining Spartan's easy to use graphical interface with a targeted
set of computational functions. With both University and Student licensing,
Wavefunction provides molecular modeling technology in support of chemistry
education like never before
http://www.wavefun.com/software/spartan04_win_student/win_student_main.html

Wavefunction is now accepting advance orders. All NAFTA orders for the above
software received between now and October 15th, will receive a 10% discount (both new
and exchange orders). For more information on this promotion, please contact
sales@wavefun.com or visit: http://www.wavefun.com/news/promo.html
9/7/03; JJG – I wanted to get all the MO’s of ethane; using PC Spartan, Student Version
1.0, I was very quickly able to draw the molecule and submit the calculation. However, it
appears that the student version of PC Spartan can only do the four frontier MO’s of
ethane (or I could not figure out how to do more). Also, the “Getting Started with
Spartan” booklet is fairly useless and the on-line help is extremely pathetic.
------------------------------------------------Lisa’s comments, 9/18/03....
I picked up a copy of Spartan. Haven't loaded it yet, but have been looking through the
literature. I suspect (and I will actually work with the software this afternoon) that its
accessibility is comparable to CAChe. I will As I was looking through the exercises and the
comparison sheet for Spartan 02 (the version we have for review) and Spartan04 (the version we
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would ultimately receive). If the Student version (Spartan Essential) is what we load on the
student server, the JCC and give to the students, we will significantly hinder and limit the
applicability of the software for P-Chem, Inorganic and inorganic lab (Don't know faculty in
Oakland use computation in Inorganic but that's my main goal!). Spartan '04 (Essential Ed.)
WILL NOT:
 Calculate and plot NMR Spectra
 Calculate and plot UV/vis spectra
 Determine Intrinsic Reaction Coordinate
 Give moments other than dipole moments
 Do solvation energies (this would be useful for inorganic & possibly P-Chem)
 Calculate chemical shifts
More over, the number of basis sets for ab initio is limited and it DOES NOT DO any DFT or
configurational interaction (useful/necessary for vis spectral computations). Also, I think the
elements for which there are semi empirical parameters is more limited than in CAChe.
It might be useful to ask Dave W and David P to take a look at
http://www.wavefun.com/software/software.html. This lists the features available in each
version. The distinction between the full and student version are in red. The sheets that Eugene
provided noted the features missing in terms of computation methods/basis sets, but did not
highlight the absence of spectral capability (UV-vis nd NMR).
------I sent the specific points that Lisa brought up about Spartan to Wavefunction to get their
comments. Below is their reply to this comments.
Eugene
*************************** this is what I sent them******************************
Spartan '04 (Essential Ed.) WILL NOT:
* Calculate and plot NMR Spectra
* Calculate and plot UV/vis spectra
* Determine Intrinsic Reaction Coordinate
* Give moments other than dipole moments
* Do solvation energies (this would be useful for inorganic &
possibly P-Chem)
* Calculate chemical shifts
More over, the number of basis sets for ab initio is limited and it DOES NOT DO any DFT or
configurational interaction (useful/necessary for vis spectral computations). Also, I think the
elements for which there are semi empirical parameters is more limited than in CAChe.
**********************this was their reply********************************
Hi Eugene,
Some comments at your request:
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While Spartan'04 Essential will not:
* Calculate and plot NMR Spectra
* Calculate and plot UV/vis spectra
* Determine Intrinsic Reaction Coordinate
It will animate a reaction sequence (vibration along the normal mode of a transition state).
* Give moments other than dipole moments
* Do solvation energies (this would be useful for inorganic &
possibly P-Chem)
It does calculate Solvation Energies using SM5.4 (Cramer / Truhlar) method--this is not a new
feature.
* Calculate chemical shifts
This could be moved to the line about calculate and plot NMR, as these features are tied
together.
ALL of the above are available in the Spartan'04 for Windows Version--which is (I think) the
version University of Pittsburgh is considering for the university computer labs--right?
More over, the number of basis sets for ab initio is limited and it DOES NOT DO any DFT or
configurational interaction (useful/necessary for vis spectral computations). Also, I think the
elements for which there are semi empirical parameters is more limited than in CAChe.
To comment on the statements about basis sets, DFT, CI, and semi empirical parameters in
CAChe.
Firstly-- on basis sets being 'limited' in Spartan'04 Essential edition. I guess I'd ask 'limited
compared to what?' The Spartan'04 Essential Edition includes Molecular Orbital methods
(Hartree-Fock) with all-electron basis sets and polarized and/or diffuse functions: STO-3G, 321G, 6-31G*, 6-31G**, 6-31G+G*, 6-311G*, 6-31G+G** (See Attached jpg file 'Calculation
Setup')
Are the comments intended to compare Spartan to CAChe? Or Spartan Essential to CAChe?
Either way--to the best of my knowledge there is NO Ab-Initio methodology employed in the
CAChe programs. CAChe includes computations with either classical mechanics, or SemiEmpirical methods. Semi-Empirical methods are typically 'okay' for generating structure--but
have proven to be grossly unreliable for energies--especially energies of transition states,
radicals, or molecules with unusual bonding patterns. One exception to this is the PM3
parameterization for transition metals--where this parameterized approach does fairly well
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compared with experimental data (and approaches the accuracy of much longer (computationally
speaking) DFT methods. (See Attached 'Computational Data for Transition Metals')
It is a correct to say that Spartan'04 Essential does not do DFT, CI (or ANY Electron Correlation
method calculations). This is exactly the computational differentiation between the 2 programs.
Computational methods in the 'Essential' edition do not include electron correlation-computational methods in the 'full' Spartan'04 version include a large array of electron
correlation methods and advanced correlated recipes.
Of the standard Semi-Empirical methods in Spartan:
MNDO has been parameterized for H, He, Li-F, Al-Cl, Ca, Zn, Ge, Br, Cd, Sn, I, Hg and Pb.
AM1 for H, B-F, Al-Cl, Zn, Ge, Br, Sn and I. PM3 for H-Ne, Mg-Ar, Ca, Ti-Br, Zr, Mo-Pd, CdI, Hf-Pt and Hg-Bi and Gd.
Semi-empirical parameters are read from a set of files: MNDO.spp (MNDO parameters),
MNDOD.spp (MNDO/d parameters), AM1.spp (AM1 parameters), PM3.spp (PM3 parameters)
and PM3D.spp (PM3 parameters for metals). New parameters may be added or existing
parameters modified by accessing these files. (See Attached 'Spartan'04 Capabilities and
Limitations')
If you'd like additional comments on the above, I'll be happy to respond to any specific questions
/ additional comments from your colleague. I'll give you a few additional data points. I visited
the CAChe website to see the latest info on their applications--there is a link which publishes the
names of CAChe academic users organization:
http://www.cachesoftware.com/cache/edu-users.shtml#americas
Based on a cursory review of this list. CAChe has ~ 40 teaching labs in the US, Canada, and
Mexico, and less than 400 total academic organizations using their applications in the US,
Canada, and Mexico. Spartan has 225 teaching labs (defined as 10 or more copies of Spartan for
Mac or Windows at a university or college) and over 875 total academic organizations using
Spartan -- in the United States alone.
Best wishes, Sean Ohlinger Vice President of Business Development Wavefunction, Inc.
---Another question posed to Wavefunction (originally from Joe G.)
"How many univ are licensing PC Spartan at the 2000+ level?"
This is Wavfunctions reply
Hi Eugene,
Excellent Question! Wish I had an answer like 'several hundred'. But alas--we have just
recently developed the Spartan Student Edition. In fact we are beginning to produce the CD's
today. This is the first version for Windows that has the 'access code' option, and is being
marketed as a 'student edition'. And given that it is being released in mid-September, we have
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missed the boat for significant 'adoptions' of this version for the Fall 2003 school year.
University of Pittsburgh would be our ONLY customer at the 2000+ level. . .
This said--I should point out that as 'pieces' of Spartan (Viewer and Builder) have been included
in several major organic texts and supplements (Bruice 4th Edition, Wade 4th and 5th Editions,
McMurry 5th Edition, Carey 4th and 5th Editions) over the last several years--there are literally
tens of thousands of students that have been exposed to the 'Spartan' graphical user interface-and to images from Spartan. (NOTE ADDED by JJG: Students do NOT look at the CD
unless required – this salesperson is dead wrong with this statement.) Here are some
additional data points for early student copy and recent teaching lab licensing:
Spartan Student Edition - Windows
Bernardinus College (Netherlands) 293 Spartan Student Editions
Eijkhagencollege (Netherlands) 118 Spartan Student Editions
University of Antwerp
100 Spartan Student Editions
Southern Oregon University* 75 Spartan Student Editions
University of Arizona
20 Spartan Student Editions
University of St. Francis
10 Spartan Student Editions
University of Virginia
10 Spartan Student Editions
University of the Ozarks
10 Spartan Student Editions
Marquette University
10 Spartan Student Editions
Philips Academy
10 Spartan Student Editions
*order coming in next week
Teaching labs:
Spartan 'Full' Edition
Emory University
100 Spartan'02 Windows / Mac cross platform
UCLA
50 Spartan'02 for Windows, also 70 PC Spartan Pro
UC Irvine
50 Spartan'02 for Windows, also 21 Mac Spartan Plus
University of Illinois, Urbana 40 Spartan'02 for Windows
Middlebury College
40 Spartan'02 for Windows
University of Iowa
37 Spartan'02 for Windows
University of Memphis
6 Spartan'02 for Windows
University of Michigan
30 Spartan'02 for Windows
University of Tulsa 30 Spartan'02 for Windows, 16 Spartan'02 Essential –Windows
Spartan 'Essential' Edition
Rose-Hulman Institute of Technology
Muhlenberg College
Indianan University
Wake Forest
Colorado School of Mines
University of Miami
--University of Pittsburgh
120 Spartan'02 Essential for Windows (University
owned, leased to students each year)
50 Spartan'02 Essential for Windows
50 Spartan'02 Essential for Windows
0 Spartan'02 Essential for Windows
50 Spartan'02 Essential Windows
30 Spartan'02 Essential Windows
15 PC Spartan Plus . . .
Sean
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Wavefunction Software License Proposal
Party 1:
WAVEFUNCTION, INC.
18401 Von Karman Ave., Ste. 370
Irvine, California 92612
United States of America
Party 2:
UNIVERSITY OF PITTSBURGH
Department of Chemistry
107 Chevron Science Center
Pittsburgh, PA 15260
United States of America
THIS PROPOSAL from Party 1 (“Wavefunction”) to Party 2 ("University of Pittsburgh") is hereby offered in
order to grant University of Pittsburgh the rights to use Wavefunction's copyrighted software programs,
Spartan for Windows/Macintosh and Spartan Student Edition for Windows/Macintosh, as detailed in
Paragraphs “I through IX” of this Proposal.
I.
A.
B.
II.
III.
Page 13 of 32
Definitions:
Software: The "software" is defined as the computer program(s), CD-ROM(s), hardware security
key(s), installation codes, access codes, and related documentation.
Documentation: is defined as printed or electronic descriptions of, and usage guidance for, the
software.
License Key: is defined as license management hardware key, Wavefunction uses the HASP©
system from Aladdin, Inc. License Keys are either Parallel port or USB port compatible and are
available in either single license or network license "configurations".
Installation code: refers to a random set of integers needed to install the Spartan Student Edition.
Access code: refers to a random set of integers that enable the use of Spartan Student Edition on a
single machine. Access may be either permanent, or timed in annual increments.
Spartan for Window/Macintosh: Wavefunction will provide University of Pittsburgh with eighty
(80) licenses for the most current release of Wavefunction software:
Spartan for
Windows/Macintosh, license managed using a Network License Key. Network Licensing allows for
unlimited installation on all campus machines, and up to 80 concurrent uses of the Spartan for
Windows/Macintosh application. Additionally, eight (8) individual license keys will be provided on an
evaluation basis to be utilized at such time as it is impractical or impossible to access the software
through the campus network. These single license keys are Wavefunction property, however they
will be made available as long as Maintenance on these 80 licenses is kept current--for the duration
of the payment period (defined below), and upon renewal of future software maintenance. Further,
the University of Pittsburgh has the option of purchasing these 8 licenses at a 50% discount from
Wavefunction's list pricing at anytime during the payment period. Exhibit A reflects current and
projected availability of Spartan software. Exhibit B reflects list pricing.
Spartan Student Edition for Windows/Macintosh: Wavefunction will provide University of
Pittsburgh with annually expiring access codes for approximately two thousand (2000) installations
of the most current release of Wavefunction student use software: Spartan Student Edition, per
year. It is understood that the actual amount of students may vary from year to year, and that the
pricing listed below (Section II.) is intended to cover student enrollment. Should the number of
student licenses requested exceed 2000, pricing may be affected as listed in Exhibit B.
Pricing: The above 80 Spartan for Windows/Macintosh licenses will be made available for the
purchase price of $48,000. Payment can be broken into 6 installments of $8,000, over a 60-month
period. Upon final payment, the 80 licenses will be property of University of Pittsburgh. The
above annual access codes for 2000 installations of the Spartan Student Edition will be made
available at the annual price of $8000. Alternate pricing is suggested in Exhibit B.
Maintenance: Minor and major version updates for the Spartan for Windows/Macintosh version will
be provided during the purchase period. The latest update to the Spartan Student Edition will be
made available each year. Upon full payment of the purchase amount for the Spartan for
Windows/Macintosh, the University of Pittsburgh may purchase an optional annual maintenance
contract for these 80 licenses. Annual maintenance will be made available at a 50% discount from
the list maintenance price at the time of purchase. (Currently, a 3-year maintenance contract for a
Spartan for Windows license is priced at $400, 1 year would be $133, and the 50% discount would
afford maintenance at the price of $66.50 per license, or $5320 per year for 80 licenses).
Printed: 3/6/2016 7:56:00 PM
IV.
V.
VI.
VII.
VIII.
IX.
Terms: Payment for the 80 licenses of Spartan for Windows/Macintosh is to be made in 6
installments the first is to be received within 30 days of the University of Pittsburgh's receipt of the
software. Invoices for the remaining payments (under net 30 terms) will be sent to University of
Pittsburgh one month before the first, second, third, fourth, and fifth anniversaries of delivery of the
software. Should the University of Pittsburgh fail to comply with the above purchase terms, credit
will be given for any payments made toward purchase of Spartan software, the 80 Network license
must be returned, and will be reprogrammed to the appropriate number of licenses paid for.
Additionally, the 8 single license keys must be returned. Annual payment for the 2000 licenses of
the Spartan Student Edition is to be made within 30 days of delivery of the software installation
codes. Access codes will be made available upon receipt of payment.
Documentation: The 80 licenses of Spartan for Windows/Macintosh will include electronic and
hardcopy User's Guides/Tutorials (University of Pittsburgh will need to specify the relative
numbers for Windows and Macintosh hard copy documentation), and will also include the reference
"A Guide to Molecular Mechanics and Quantum Chemical Calculations". Additional major version
updates released during the purchase period will also include electronic and hardcopy User's
Guides/Tutorials. The Spartan Student Editions will include electronic User's Guides, accessible
from within the program, and 40 'desk copies' of the latest version of the book 'Getting Started with
Spartan'. Additional copies can be made available for student purchase through the campus
bookstore or the chemistry stockroom.
Additional Terms: It is acknowledged that the University of Pittsburgh may wish to purchase
additional licenses (add to the Network license). It is further acknowledged that University of
Pittsburgh faculty may wish to purchase individual licenses (separate from the Network license).
For the duration of this 60-month purchase period, the University of Pittsburgh will be permitted to
add to the number of licenses on the Network in blocks of 10 or more, at similar pricing quoted in this
proposal. Further, all University of Pittsburgh faculty will be eligible to purchase additional
licenses of the latest version of Spartan for Windows/Macintosh/Unix/Linux at a 50% discount for the
duration of the 60 month purchase period, and as long as a minimum of 80 Network licenses are
kept under current Maintenance. University of Pittsburgh students may purchase permanent
Spartan Student Edition licenses through the campus bookstore or the chemistry stockroom at the
price of $60 per license. A minimum order of 10 is required; volume discounts are available.
Alternate student purchase pricing is suggested in Exhibit B.
New Products: Wavefunction will release an additional General Chemistry instruction program
called Odyssey. First versions will be launched October 31, 2003. The University of Pittsburgh
will be extended comparable licensing terms for the Odyssey Laboratory and Student Editions. And
will also have the opportunity to 'bundle' Student Spartan and Student Odyssey applications, for the
Spring 2004 semester.
Training: Wavefunction will provide (at no charge) one full day of department training on the use
of Spartan (and Odyssey) every other calendar year, during for the purchase period, for a total of 3
days (2003, 2005, and 2007). Training sessions are to be arranged at mutually agreed to
times/dates. Additionally, the University of Pittsburgh may send up 2 lecturing faculty each year
(for a total of 10 sessions) to Wavefunction's on-site 2-Day molecular modeling course held quarterly
at our offices in Irvine, CA. This training will also be provided at no charge.
Confidentiality: These purchase terms are not Wavefunction's standard terms. These terms are
offered to the University of Pittsburgh, as a solution to specific software needs, on behalf of Dr.
Eugene Wagner. As such, details of this Proposal are not to be shared with other schools, colleges,
or universities. This proposal will be considered void if not formalized by November 1, 2003.
Submitted for your consideration:
_____________________________________
Sean Ohlinger, VP Business Development
Wavefunction, Inc.
18401 Von Karman Avenue, Suite 320
Irvine, CA USA 92612
Page 14 of 32
August 26, 2003
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-Exhibit AWavefunction, Inc. Projected Release Schedule
Spartan'04 for Windows
Spartan'04 Essential for Windows
September 15, 2003
September 15, 2003
Spartan Student Edition for Windows
Spartan Student Edition for Macintosh
September 15, 2003
October 31, 2003
Odyssey Student Edition
Odyssey Instructor's Edition
Odyssey Laboratory Edition
October 31, 2003
October 31, 2003
March 31, 2004
Spartan'04 for Linux
Spartan'04 for Unix
April 30, 2004
April 30, 2004
Spartan'04 for Macintosh
Spartan'04 Essential for Macintosh
June 30, 2004
June 30, 2004
Page 15 of 32
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-Exhibit BAlternate Pricing
** In the even that Student Licenses requested exceeds the approximate 2000 licenses detailed in the
purchase terms, the following pricing will be in effect for payment of the annual Spartan Student Edition
licenses:
2000 licenses exceeded by:
Additional charge
1-250
251-750
751-1500
1500+
$0
$1000
$2000
$3000
Academic List Prices:
Spartan'04 for Windows
Spartan'04 Essential for Windows
Spartan'02 for Macintosh
Spartan'02 Essential for Macintosh
Spartan Student Edition for Windows*
Spartan Student Edition for Macintosh*
Odyssey Student Edition*
Odyssey Instructor's Edition
$1000 per license
$600 per license
$1000 per license
$600 per license
$60 per license
$60 per license
$60 per license
$300 per license
* Requires a minimum purchase of 10 licenses
Purchase of 80 Licenses of Spartan'04 for Windows
One Time Purchase Price (net 30 terms)
List $80,000
$40,000
If the University of Pittsburgh and/or campus bookstore makes the Spartan Student Edition a required
purchase (similar to a textbook), Wavefunction will extend the following discounted pricing for Spartan
Student Edition for Windows or Macintosh:
100 to 500
501 to 1000
1001 to 1500
1501 to 2000
$50
$45
$40
$35
Student Purchase licenses include: Student Edition CD-ROM, Installation code, 3-D glasses, book "Getting Started with Spartan".
WSO 8/2003
Page 16 of 32
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-------- Original Message -------Subject:RE: Spartan at Pitt
Date:Tue, 30 Sep 2003 15:07:07 -0700
From:Sean Ohlinger <sean@wavefun.com>
To:Eugene Wagner <ewagner@pitt.edu>
CC:Nathan Dacuycuy <nathan@wavefun.com>
Hi Eugene,
Sorry for the delay in response on this, I didn't get a chance to discuss this with Warren until this
morning. From our perspective (and I'll admit--this is a biased perspective), comparing the full
Spartan'04 for Windows version to CAChe, is comparing apples to oranges. I think anyone
doing research would likely agree with this. Wavefunction doesn't think it makes sense to
provide undergraduate students with the full version of Spartan'04 for Windows. This is a good
part of the reasoning behind developing the Spartan Student Edition. I've tried to be as flexible
as possible with what Wavefunction can do in the way of licensing, but an unlimited site license
of the full Spartan for Windows version is something we are not willing to offer an at this point.
We may look back and regret this, I hope not. I am very much looking forward to the University
of Pittsburgh being the first dominant chemistry school with large-scale access to the Spartan
Student Edition. I think the Student Edition is a solid program that will continue to evolve as
new interface features are added to the full Spartan version, and I hope the committee will see
the logic in starting the undergraduate students out with a program specifically designed for
students. If there is a need to discuss additional permutations to our proposal to include (as an
option, a specified number of licenses made available for graduate students), I will be happy to
look at this again.
Very best regards,
Sean
Sean Ohlinger
Vice President of Business Development
Wavefunction, Inc.
...................................
18401 Von Karman Ave, Suite 370
Irvine, CA USA 92612
Phone:
(949) 955 2120
Fax:
(949) 955 2118
Email:
sean@wavefun.com
Website:
www.wavefun.com
-----Original Message----From: Eugene Wagner [mailto:ewagner+@pitt.edu]
Sent: Wednesday, September 24, 2003 7:53 AM
To: Sean Ohlinger
Subject: Spartan at Pitt
Page 17 of 32
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Hi Sean. We had our final meeting to discuss computational software. As you know the two
programs that were debated were Spartan and CAChe. The committee wanted me to contact you
to ask about site licensing the full version to the main campus and satellite campuses. This is
essentially what CAChe has offered. The committee felt that trying to implement two versions
of Spartan would complicate logistical matters. The committee also felt that going only with the
student version would limit what faculty would like to do in our upper level undergrad and grad
courses.
This being the case, I am acting on the committee's behalf to ask if Wavefunction would be
willing to do an unlimited site license for the full version of Spartan, and if so, what sort of
pricing would this entail?
Thanks again,
Eugene
Miscellaneous References...
 Using Calculations to Teach Physical Chemistry,
http://www.gaussian.com/g_whitepap/teach.htm

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From Lisa – for the CaChe demo
Exercise 1 – Calculating the difference in energy between axial- and
equatorial conformations of methylcyclohexane
There are two approaches to this exercise:
Build each molecule independently
 Build each conformer and save as separate files.
 Build the carbon backbone, clean up the structure using Beautify | Comprehensive, and
save.
 Use ChemDraw to draw the carbon backbone, copy to the CAChe window, clean up the
structure using Beautify | Comprehensive, and save.
 Optimize the structure:
 Select Experiment | New, Property of chemical sample, Property = optimized geometry.
 Select augmented MM3 followed by MOPAC using PM3 parameters
 Record the heat of formation given in the log.
 Compute the difference in energy.
Generate one conformer from the other
 Build axial conformer methylcyclohexane (axMeC6H5). Use either strategy noted above.
 To generate the equatorial conformer.
 Save the file as the other conformer (eqMeC6H5).
 Select the ring carbon attached to the methyl group. Select Edit | Invert Chirality, clean
up the structure using Beautify | Comprehensive, and save – include conformer
designation.
 Optimize the structure of each conformer and record the heat of formation given in the log.
 Compute the difference in energy.
Use Project Leader
 Build the axial and equatorial conformers as noted above
 Use Project Leader (see Exercise 2) to do all the calculations (even the difference).
 Double click in the first cell below the Chemical Sample heading. A dialog box appears
with of file locations. Find the location of the files, select the desired file.
 To select the “operation” double-click the cell in the second column to open the Enter
Property dialog box. Click in the circle next to Property of, click in the display the pull
down menu and sect chemical sample.
 In the Kind of Property dialog box select heat of formation.
 In the Kind of Procedure dialog box select Hf at PM5 Geometry.
 Double click in the third column and click in the circle next to Chemical Sample. Enter
the file for the other conformer in the cell below.
 Repeat the steps to set up for the Heat of formation calculation in the fourth column. A
dialog box will ask which sample, select column C.
 Set up the calculation
 Double click in the fifth column (D), click in the circle next to Analysis, select next >.
 In the Kind of Analysis box, select Algebraic Equation, select next >.
 Click in the Equation box and enter “Change=B-D” Project Leader will subtract the
value in column D from the value in Column B
 Select the empty cells in columns B and D and Evaluate | Cell. Repeat for the empty
cell in column E.
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Exercise 2 – Calculating the Strain Energy of Several Cyclic Alkanes.
CAChe does not calculate strain energy (or ring strain) directly. However, this can be computed
indirectly by determining the heats of formation of the individual alkanes and performing further
calculations using a spread sheet.
The Project Leader feature of CAChe is particularly useful for this exercise as it can automate
the calculation process.
 Building the structures of cyclic alkanes with 3, 4, 5, 6, & 7 carbons. Also build the
structures for carbon dioxide, water and a long-chain alkane (C25 to C30). There are several
options
 Build each structure from scratch. If the objective of the lesson is to use the software to
compute a property a series of compounds, it may be more effective to use previously
generated structures.
 Build the structure of each cyclic alkane in ChemDraw. In this case, the templates are
particularly helpful. Copy the structure and paste it into a new CAChe window. Check
the hybridization on all the atoms and clean up the structure. Save each structure as a
separate file.
 Use the CAChe fragment library.
 Open Project Leader. The first column is labeled Chemical Sample
 Double click in the first cell below the Chemical Sample heading. A dialog box appears
with of file locations. Find the location of the files, select the file for cyclopropane.
 Repeat for the other files, or select the files for all of the cyclic alkanes, carbon dioxide,
water and the reference long-chain alkane.
 To select the “operation” double-click the cell in the second column to open the Enter
Property dialog box. Click in the circle net to Property of, the display the pull down menu
and select chemical sample.
 Click Next>, in the Kind of Property dialog box select atom count.
 Select Next>, in the Kind of Procedure dialog box select carbon.
 Repeat the procedure for the third column except:
 In the Kind of Property dialog box select heat of formation.
 In the Kind of Procedure dialog box select Hf at PM5 Geometry.
 Select the empty cells in columns B and C and select Evaluate | Cell
 Use Excel to complete the calculations:
 Calculate the heats of combustion of each cyclic alkane
 Calculate the heats of combustion of the reference long-chain alkane
 Compute the heat of combustion per CH2 for each cyclic alkane and the reference longchain alkane
 The Ring Strain is the difference between the heat of combustion per CH2 group for the
cyclic alkane and the reference long-chain alkane.
It is also possible to set up the entire calculation using Project Leader once the structures are
built. Project Leader will count the # C and H atoms; use these to set up a formula for the
Stoichiometry of the thermodynamics calculation.
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Exercise 4 – Dihedral Map of the C2– C3 Rotation of Butane
Rotation about the C2-C3 bond in butane gives several different rotamers each with a different
energy. In this exercise you will determine the energy map for butane and identify the structure
of each rotamer.
 Build a molecule of butane, check the hybridization on all the atoms and clean up the
structure. In CAChe use “beautify | comprehensive.”
 Define the C-C-C-C dihedral angle. In CAChe, select Adjust | Dihedral Angle. Click Define
Geometry Label and Search between -180 and +180 using 72 steps.
 To run the energy map select Experiment | New. In the experiment window, select Property
of chemical conformations | optimized map. The PM3 routine in CAChe gives good
results.
 When the calculation is finished, the map window opens on the left and the molecule on the
right. Clicking on the reaction coordinate produces the corresponding conformation in the
molecule window. Using the left or right arrow key (with the map window activated) will
move along the energy coordinate and the molecule with will change accordingly.
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Exercise 6 – Calculating the Enthalpy of Reaction for:
H
H
C
H




C
H2
C
+
H
H3C
H
O
H3C
O
C
H2
CH3
C
H2
Build the molecules
 Build the carbon backbone of each molecule
 Check the hybridization on the carbon atoms in ethene and set the C-C bond as a double
bond.
 Clean up each structure using Beautify | Comprehensive.
 Save each as a separate fie.
Optimize each structure; the PM3 routine in CAChe gives good results. Be sure to record the
heat of formation in the log window. Calculate the enthalpy of reaction manually or using
Excel.
Alternatively, use Project Leader to calculate the heats of formation (see exercise 2, above).
Then calculate the enthalpy of reaction manually or using Excel
A third approach would be to use Project Leader to calculate the heats of formation and also
the enthalpy of reaction (see set up for exercise 1).
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Electronic Transitions of Phenolphthalein at Various pH
Phenolphthalein is a widely used acid-base indicator. Three form of the molecule, shown below,
will be constructed and the UV-Vis spectrum of each will be calculated. Each optimized
structure will be investigated to determine the correlation between structure and absorbance of
light.
-O
OH
O
O-
O-
OH
C
C
O
O- HO
C
O-
O
O
O
pH < 8.0
pH > 11
8.0 < pH < 11
Using ChemDraw, build each of the structures shown above. Copy the structure and paste it into
a new window in the modeling software. Check the hybridization on all the atoms and clean up
the structure. Save each structure as a separate file. If you have overlapping atoms, perform a
geometry optimization. I CAChe use the MM2 method.
Calculate the UV-Vis spectrum. In CAChe, use ZINDO CI at MM/PM3 geometry.
View the spectra of each molecule. If possible, display the windows showing the molecules and
the spectra in the same screen.
Identify the orbitals involved in each transition.
Record the wavelength of the lowest energy (longest wavelength) transition for each
structure.
Having examined the spectra of all three structures, identify the one which has color, based
on the lowest energy transition.
Open all three of the structures in the workspace and tile so all three windows fit on the
screen. Focus on the phenolic rings of each structure.
 What is the difference in the position of these rings between the structures?
 What unique property does the structure with an absorbance in the visible region possess?
Parameters for MM2 geometry optimization
The structure of the chemical sample is refined by performing an optimized geometry
calculation in Mechanics using Augmented MM2 parameters. Convergence at 0.001
kcal/mol
Parameters for ZINDO CI at MM/PM3 geometry
The UV-Vis transitions are calculated with ZINDO using INDO1 parameters after
optimizing the geometry with Augmented MM3 and MOPAC PM3.
 Optimizations use conjugate gradient, converges at 0.01 kcal/mol
 For ZINDO-IND1-CI, CI = 8, Convergence gradient is 1 e-3 and SCF is RHF
Page 26 of 32
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Molecular Modeling in General Chemistry
Michael Golde, 8/17/03
Atoms
Show orbitals (s, p, d) as function of atomic number
Show wave function along cuts through orbitals
Allow more than one orbital to be shown simultaneously
Show total electron density around an atom
Simple molecules
Electron density maps for:
Formation of a sigma bond and for a pi bond
Hybrid orbitals and their relation to the component conventional orbitals
e.g. relate two sp orbitals to s + p
Overall electron density, e.g. H2O - no lone pair "ears"
Molecular orbitals in simple diatomics and triatomics
Rotate ball-and-stick and space-filling models, including standard VSEPR models
Show normal mode vibrations
Show direction of permanent dipole
Show bond formation, e.g. as two H atoms approach, including potential energy changes
Show partial charge density in molecules to compare with Lewis structures, especially in
reference to the relative weight of resonance forms (e.g. does H2SO4 want to minimize formal
charges?)
Page 27 of 32
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Sample HyperChem assignment from David Waldeck
Computer Assignment #4
(Due on Dec. 2)
1)






This problem has the twice the value of a normal problem. You should calculate properties of the
HF molecule using two different methods, the semi-empirical PM3 method and the Hartree-Fock
6-31G* method.
Compute the ground state energy of the HF molecule, the H atom, and the F atom. Use these
values to determine the bond energy for HF and compare it to the experimental value. You should
determine the atom energies by the 6-31G* method using the UHF option.
Determine the equilibrium internuclear bond distance and compare it to the experimental value.
Determine the vibrational frequency and compare it to the experimental value.
Determine the dipole moment and compare it to the experimental value.
For the Hartree-Fock calculation, plot the molecular orbital energy diagram that includes the
valence electrons (i.e.; a plot to scale that shows the molecular orbital energies and the
corresponding atomic orbital energies). Take the atomic orbital energies to be –13.56 eV for the
H atom, -42.42 eV for the 2s atomic orbital of F, and –18.76 eV for the 2p orbitals of F.
From your Hartree-Fock calculation generate the orbital plots for each of the filled molecular
orbitals and print them.
Finally, you should discuss and explain your results.
2) Consider the water molecule. You will perform computations of its electronic structure
as a function of its bond angle, sampling the dependence for at least every 15 degrees of
angle (or finer) between 90 and 180. Perform a geometry optimization using the HartreeFock 6-31G* method. Use the resulting HO bond lengths in your calculation at the
different bond angles. Make a quantitative Walsh diagram from your results.
3) This problem has twice the value of a normal problem. Consider the trans-butadiene
molecule and compute its electronic structure at the Hartree-Fock SCF level of theory.
We recommend that you perform the geometry optimization using the PM3 semiempirical method and then perform a single point energy calculation using a 6-31G*
basis set.
 Make a molecular orbital energy level plot for the π- molecular orbitals (you need not
include the atomic orbital energies in this plot).
 Compare your molecular orbital energy level plot to the simple Huckel theory
analysis. Use this comparison to estimate the value of β in the Huckel model.
 Calculate the length of the molecule in your optimized geometry. Use this length
with the simple one-dimensional particle in a box model to estimate energy level
spacing for the HOMO to LUMO gap in the free-electron treatment for the π system.
Compare this energy gap to the one you found in the SCF calculation. Determine the
‘effective’ length that you would need to make the values agree.
 Perform a similar set of analyses for cis-butadiene. Comment on your results.
Page 28 of 32
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Comments from Peter Wipf
From: Peter Wipf <pwipf @pitt.edu>
To: "(Grabowski,Joe)" <joeg@pitt.edu>
Date: 8/21/2003 9:09:18 PM
The only comment that I have at this time is that any package should be able to handle protein
and DNA structures as well as small molecules.
Peter
--------------------------on 8/23/03 8:24 AM, joeg+@pitt.edu at joeg+@pitt.edu wrote:
Thanks for the response - one quick question, what undergrad course(s) will use the package for
DNA and protein computations? We hope to use anticipated student counts to bolster our
request to the university to purchase a package (if we can reach a consensus).
Joe G.
I would certainly use in the sophomore organic (chem 32) as well as in advanced undergrad
(chem 131) and graduate courses.
Peter
--------------------------on 9/17/03 12:38 PM, Joseph J. Grabowski at joeg+@pitt.edu wrote:
Peter:
We have narrowed our considerations down to PC Spartan vs CAChe. Next Wednesday, the
sub-committee will reach its recommendation that Ken will then bring to the full faculty for
consideration. During this week's discussion, the question was raised about your use of some old
software package last fall and whether either of the above packages will also work to fit that
need. Do you have any comments? (I realize we're talking about a graduate class, but if we can
work out a solution that meets additional needs beyond undergraduate, I think we all win.
CAChe, for example, can now serve as a front-end to Gaussian, making the case of CAChe a bit
stronger.)
Cheers,
Joe G.
--------------------------Joe:
In the past, I have used MacroModel, Spartan, Gaussian, CaChe, Chem3D, MM3, PCModel,
Hyperchem and a few other packages for modeling. I prefer MacroModel for molecular
mechanics and Spartan/Gaussian/Gaussview for abinitio. I have re-evaluated CaChe a few times
over the past 2 years, and every time it fell short of what I expected or was hoping for. It does
everything, but nothing really well. Having said that, I must admit that I am disappointed about
the lack of innovative developments in Spartan. Currently, I just don’t think that there is a single
software package that serves all needs.
Peter
Page 29 of 32
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Comments submitted by David Pratt, 8/25/03:
I address the question, “What features should an integrated approach to software in our
undergraduate program contain?”. My answer can be given in two parts. First, we need to
provide for the professional development of our students. Towards this end, I recommend
 Word processing (CHEM OFFICE) and spread sheets (EXCEL) for general chemistry
courses.
 Simulated equation solving (MATHCAD) for analytical chemistry.
 CHEM DRAW and CHEM3D for organic chemistry.
 PC SPARTAN and GAUSSIAN for physical chemistry.
 Molecular and spectra visualization tools for inorganic.
Additionally, we need to develop other professional skills like resume preparation, power point
presentations, literature searches, etc. which from my perspective are best done in a junior/senior
seminar scenario. I strongly recommend the creation of a junior/senior seminar course having
significant academic content, and meeting weekly in the evening, with refreshments. This
should subsume all of the current activities of SAACS within it.
Second, our software should provide for the continuous stimulation of the innate chemical
curiosity of our students.
Here are some of the concepts that should be displayed on the software that is made available to
our General Chemistry students:
 Simple physical and chemical transformations, melting and combustion, for example.
 Illustrations of the scientific method at work.
 Numbers in chemistry; doing calculations. Cartoons!
 Chemical periodicity, Mendeleev, and the periodic table.
 Structure of the atom.
 Energy is quantized, the Bohr model, periodicity explained.
 The modern view…plots of electron density of simple atoms.
 Atomic “size”, periodic trends.
 Chemical bonds. What forces hold molecules together.
 Types of bonds. Cartoons.
 Nomenclature.
 Structures of molecules, dipole moments, intermolecular forces.
 The phases of matter.
 Solutions.
 Stoichiometry and the mole.
 Keeping track of things.
 Chemical reactions are driven by electrons.
 Electron bookkeeping.
 Oxidation and reduction.
 Electrolytes, acids and bases.
 Chemical kinetics.
 Chemical equilibrium.
 Nuclear chemistry.
 Chemistry of carbon.
 Polymers. Synthetic and biological.
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Comments from Eugene
Subject:Re: This email is for Nathan
Date:Thu, 21 Aug 2003 17:26:55 -0400
From:Eugene Wagner <ewagner+@pitt.edu>
Reply-To:ewagner@pitt.edu
Organization:University Of Pittsburgh
To:Eugene Wagner <ewagner@pitt.edu>
References:<MGEIKGHJFMILKKGPEONEKEJIGCAA.nathan@wavefun.com>
Hi Nathan.
I think a conference call would be great. Let me talk with Ken and Joe Grabowski (chair of the
chemistry software committee) and see how they would like to progress. Right now we are
looking at several software packages. Some of them have student versions, some do not. Our
goal is to provide software to the chemistry students at the freshman level that they will utilize
for their entire career at Pitt. Obviously, we also have an enormous number of students that only
take gen chem and orgo. However, we are committed to providing learning opportunities to all in
the field of theoretical and computational chemistry.
Eugene
P.S. I am still getting errors when I use your direct email address.
Nathan Dacuycuy wrote:
Hi Eugene,
I got the evaluation agreements. Your software was shipped today via FedEx 2-Day and should
arrive on Monday.
Out of curiosity, what other packages is the department considering? Is the department looking
to purchase the software for the students or have the students purchase a student version? I
spoke to our VP of Business Development, Sean Ohlinger, and he's pretty committed in getting
the software implemented at U Pitt. Would it be possible to set up a conference call with you,
me, Sean and Ken Jordan to discuss pricing and your needs?
Please let me know.
Thanks,
Nathan
Nathan Dacuycuy
Academic Account Manager
Wavefunction, Inc.
nathan@wavefun.com
http://www.wavefun.com
-----Original Message----From: Eugene Wagner [mailto:ewagner+@pitt.edu]
Sent: Thursday, August 21, 2003 5:55 AM
To: Nathan Dacuycuy
Subject: Re: This email is for Nathan
OK, I'll send it again this morning.
Eugene
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Nathan Dacuycuy wrote:
Hi Eugene,
I don't think I've received your evaluation agreement yet. Would you mind resending it?
Thanks,
Nathan Dacuycuy
Academic Account Manager
Wavefunction, Inc.
18401 Von Karman Ave., Suite 370
Irvine, CA 92612
(949) 955-2120
(949) 955-2118 (fax)
nathan@wavefun.com
http://www.wavefun.com
-----Original Message----From: Eugene Wagner [mailto:ewagner+@pitt.edu]
Sent: Wednesday, August 20, 2003 4:33 AM
To: education@wavefun.com
Subject: This email is for Nathan
This email is for Nathan, but I could not send it directly b/c his email account is over quota.
Hi Nathan. I had the license agreement faxed back to you yesterday afternoon. One more
question. Is it possible for Wavefunction to do a yearly campus wide license agreement for the
student version that includes use at home? In addition, can the same thing be done for the full
version that would be installed in our chemistry computer room and chemistry faculty
computers?
Thanks,
Eugene
Nathan Dacuycuy wrote:
Hi Eugene,
Thanks for the call earlier. Please see the attached evaluation agreements for the Student
Version and Spartan '02 for Windows. Let me know if you have any other questions or need any
formal quotes sent.
Thanks,
Nathan
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