Jaguar in the Real World
Used in national labs, industrial companies,
and academic institutions worldwide
 Application areas include pharmaceutical,
chemical, biotechnology, agrochemical,
petrochemical, aerospace, automotive,
polymer, cosmetic, and materials research
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Jaguar Capabilities
Gas-phase or in solution
 Closed or open shell
 Minimum-energy structure or transition state
 HF, DFT, GVB, GVB-RCI, LMP2, GVB-LMP2
 Molecular properties
 Vibrational spectra
 Thermochemical properties
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Jaguar Means Speed and Power
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Each calculation is done faster with Jaguar
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In the same amount of time, Jaguar can
perform many more calculations
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Jaguar can handle much larger real-world
molecular systems
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Jaguar can employ higher levels of theory
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Jaguar Means Speed and Power
Performance Comparison
30
Relative CPU Times
25
20
15
10
5
0
75
100
145
200
325
400
1
1
1
1
1
1
Gaussian
1.43
1.92
2.34
2.44
14.03
28.01
Spartan
1.76
3.46
6.56
Fail to run
Fail to run
Fail to run
Jaguar
Basis Set Size
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Jaguar 4.0
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What’s New in Jaguar 4.0
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Parallel version of Jaguar
Unrestricted Hartree-Fock (UHF)
Unrestricted Density Functional Theory (UDFT)
Analytic second derivatives for basis sets containing
effective core potentials
Improved algorithms for initial guess wavefunction
for transition metals
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Input / Output
Cartesian, Z-matrix, or mixed input geometry
 Inclusion of “dummy atoms”
 Accepts most common file formats as input
 Output common file formats
 Output plot files for visualization
 Flexible visualization of molecular structure
 Direct interface with Cerius2
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Wavefunctions - DFT
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Wavefunctions - LMP2
Second order Møller-Plesset perturbation
theory
 Localized MP2 proposed by Pulay and Sæbo
 Reduction in BSSE
 Ability to apply perturbation to only portions of
a molecule - “local local MP2”
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Wavefunctions - GVB
GVB, GVB-RCI, GVB-DFT
 Proper treatment of spin couplings in metals
 Accurate description of bond breakage into
open shell fragments
 Automatic initial guess wavefunction
 New method GVB-LMP2 gives chemical
accuracy for relative conformational energies
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Wavefunctions - GVB-LMP2
Most cost-effective MCSCF method
 GVB serves as multiconfigurational reference
wavefunction
 LMP2 provides the perturbative correlation
 Mean deviation of less than 0.2 kcal/mole for
relative conformational energies as compared
against experiments
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Features - Geometry Optimization
Minimum energy structures
 Transition state structures - search for
transition states based on reactants and
products
 Potential energy surface scans
 Gas phase or in solution
 Constraints of internal coordinates
 Frozen Cartesian coordinates
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Features - Molecular Properties
Charge fitting, constrained to permanent
moments
 Permanent moments up to hexadecapoles
 Polarizabilities and hyperpolarizabilities
 Mulliken population
 NBO analyses
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Features - Vibrational Spectroscopy
IR frequencies and intensities
 Thermochemical properties
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zero point energies
heat capacities
entropy
enthalpy
Gibbs free energy
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Solvation
SCRF model using realistic size and shape of
the dielectric cavity
 Wide range of solvents, polar and non-polar
 User can specify solvent
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– dielectric constant
– probe radius
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Basis Sets
Full range of basis sets, including f functions
 Polarization functions
 Diffuse functions
 Basis sets for transition metals using effective
core potentials (ECP)
 Different basis functions for specific atoms
 Counterpoise calculation to estimate BSSE
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Supported Platforms
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Workstations, servers and supercomputers
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Silicon Graphics
Hewlett-Packard
DEC Alpha
IBM RS/6000
Cray
Fujitsu
IBM PC and compatible (Linux)
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