Supplemental Materials for:
Massively Parallel Implementations of Coupled-Cluster Methods for
Electron Spin Resonance Spectra I: Isotropic Hyperfine Coupling
Tensors in Large Radicals
Prakash Vermaa, Ajith Pereraa,b, and Jorge A. Moralesa*
a
Department of Chemistry and Biochemistry
Texas Tech University
PO Box 41061, Lubbock, TX 79409-1061, USA
Phone: (806) 742-3094, Fax: (806) 742-1289
b
Department of Chemistry, Quantum Theory Project,
University of Florida,
Gainesville, FL 32611, USA
*Corresponding author; email address:jorge.morales@ttu.edu
Contents: Figures showing the structures and atoms’ numbering of the molecules in test set II:
diethylaminyl, benzyl, 1,3,2-benzodithiazolyl, phenylaminyl, cyclo-hexyl, aniline cation, 4nitroaniline cation, p-phenylenediamine cation, N,N-dimethylamino-p-phenylenediamine cation,
N,N-dimethyl-4-nitroaniline cation, 1-adamantyl, and Zn-porphycene anion radicals. Figure
produced with the molecular visualization tool Avogadro.
P. Verma, A. Perera and J. A. Morales—Page S1
Figure S1: Structure and atoms’ numbering of the diethylaminyl radical
Figure S2: Structure and atoms’ numbering of the benzyl radical
P. Verma, A. Perera and J. A. Morales—Page S2
Figure S3: Structure and atoms’ numbering of the 1,3,2-benzodithiazolyl radical
Figure S4: Structure and atoms’ numbering of the phenylaminyl radical
P. Verma, A. Perera and J. A. Morales—Page S3
Figure S5: Structure and atoms’ numbering of cyclo-hexyl radical
Figure S6: Structure and atoms’ numbering of aniline cation radical
P. Verma, A. Perera and J. A. Morales—Page S4
Figure S7: Structure and atoms’ numbering of the 4-nitroaniline cation radical
Figure S8: Structure and atoms’ numbering of the p-phenylenediamine cation radical
P. Verma, A. Perera and J. A. Morales—Page S5
Figure S9: Structure and atoms’ numbering of the N,N-dimethylamino-p phenylenediamine
cation radical
Figure S10: Structure and atoms’ numbering of the N,N-dimethyl-4-nitroaniline cation
P. Verma, A. Perera and J. A. Morales—Page S6
Figure S11: Structure and atoms’ numbering of the 1-adamantyl radical
P. Verma, A. Perera and J. A. Morales—Page S7
Figure S12: Structure and atoms’ numbering of the Zn-porphycene Structure and atom’s
numbering anion radical
P. Verma, A. Perera and J. A. Morales—Page S8