The electronic structure of 2∑+ boron monosulphide. Comparison of GTO and STO basis sets in near Hartree-Fock calculations of the energy, dipole moment, and isotropic hyperfine coupling constants

Hartree Fock ◽

An ab initio study of the electronic structure and isotropic hyperfine coupling constants of HCO, FCO, and HBF using different gaussian basis sets

International Journal of Quantum Chemistry ◽

10.1002/qua.560080832 ◽

2009 ◽

Vol 8 (S8) ◽

pp. 277-284 ◽

Cited By ~ 8

Author(s):

Colin Thomson ◽

Douglas A. Brotchie

Keyword(s):

Electronic Structure ◽

Ab Initio ◽

Hyperfine Coupling ◽

Coupling Constants ◽

Basis Sets ◽

Ab Initio Study ◽

Gaussian Basis Sets ◽

New Gaussian Basis Sets for Highly Accurate Calculations of Isotropic Hyperfine Coupling Constants al Hydrogen

Journal of Al-Nahrain University-Science ◽

10.22401/jnus.8.2.30 ◽

2005 ◽

Vol 8 (2) ◽

pp. 152-161

Author(s):

Afaf R. Al Derzi ◽

◽

Stefan Fau ◽

Keyword(s):

Hyperfine Coupling ◽

Coupling Constants ◽

Basis Sets ◽

Gaussian Basis Sets ◽

Gaussian Basis Sets for Highly Accurate Calculations of Isotropic Hyperfine Coupling Constants at Hydrogen

The Journal of Physical Chemistry A ◽

10.1021/jp0276294 ◽

2003 ◽

Vol 107 (34) ◽

pp. 6648-6655 ◽

Cited By ~ 16

Author(s):

Stefan Fau ◽

Rodney J. Bartlett

Keyword(s):

Hyperfine Coupling ◽

Coupling Constants ◽

Basis Sets ◽

Gaussian Basis Sets ◽

Calculations of Isotropic Hyperfine Coupling Constants of Organic Radicals. An Evaluation of Semiempirical, Hartree−Fock, and Density Functional Methods

The Journal of Physical Chemistry ◽

10.1021/jp961696e ◽

1996 ◽

Vol 100 (47) ◽

pp. 18371-18379 ◽

Cited By ~ 52

Author(s):

Rohit Batra ◽

Bernd Giese ◽

Martin Spichty ◽

Georg Gescheidt ◽

K. N. Houk

Keyword(s):

Density Functional ◽

Hyperfine Coupling ◽

Organic Radicals ◽

Coupling Constants ◽

Hartree Fock ◽

Density Functional Methods ◽

Functional Methods ◽

Effects of static and dynamic perturbations on isotropic hyperfine coupling constants in some quinone radicals

Magnetic Resonance in Chemistry ◽

10.1002/mrc.1521 ◽

2005 ◽

Vol 43 (3) ◽

pp. 231-234 ◽

Cited By ~ 1

Author(s):

S. L. Fiedler ◽

J. Eloranta

Keyword(s):

Hyperfine Coupling ◽

Coupling Constants ◽

Benchmarking Isotropic Hyperfine Coupling Constants Using (QTP) DFT functionals and Coupled Cluster Theory

The Journal of Chemical Physics ◽

10.1063/5.0069928 ◽

2021 ◽

Author(s):

Zachary Wayne Windom ◽

Ajith Perera ◽

Rodney J. Bartlett

Keyword(s):

Hyperfine Coupling ◽

Coupling Constants ◽

Coupled Cluster ◽

Coupled Cluster Theory ◽

Cluster Theory ◽

Study of influences of various excitation classes onab initio calculated isotropic hyperfine coupling constants

Theoretica Chimica Acta ◽

10.1007/bf01122433 ◽

1993 ◽

Vol 86 (5) ◽

pp. 429-437 ◽

Cited By ~ 36

Author(s):

B. Engels

Keyword(s):

Hyperfine Coupling ◽

Coupling Constants ◽

Density functional theory calculations of isotropic hyperfine coupling constants of atoms and monohydrides

Chemical Physics Letters ◽

10.1016/0009-2614(95)00163-x ◽

1995 ◽

Vol 235 (5-6) ◽

pp. 614-616 ◽

Cited By ~ 11

Author(s):

Nobuhiko Ishii ◽

Tatsuo Shimizu

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Hyperfine Coupling ◽

Density Functional Theory Calculations ◽

Coupling Constants ◽

Functional Theory ◽

Molecular orbital study of the isotropic hyperfine coupling constants of hydroquinone and tetramethylhydroquinone cation radicals

Journal of the Chemical Society Faraday Transactions ◽

10.1039/a701894k ◽

1997 ◽

Vol 93 (18) ◽

pp. 3313-3317 ◽

Cited By ~ 3

Author(s):

Jussi Eloranta ◽

Reijo Suontamo ◽

Mikko Vuolle

Keyword(s):

Molecular Orbital ◽

Hyperfine Coupling ◽

Coupling Constants ◽

Cation Radicals ◽

Molecular Orbital Study ◽

Orbital Study ◽

Zero-point vibrational corrections to isotropic hyperfine coupling constants in polyatomic molecules

Physical Chemistry Chemical Physics ◽

10.1039/c0cp01443e ◽

2011 ◽

Vol 13 (2) ◽

pp. 696-707 ◽

Cited By ~ 11

Author(s):

Xing Chen ◽

Zilvinas Rinkevicius ◽

Zexing Cao ◽

Kenneth Ruud ◽

Hans Ågren

Keyword(s):

Hyperfine Coupling ◽

Zero Point ◽

Polyatomic Molecules ◽

Coupling Constants ◽