Basis sets and active space in multiconfigurational self-consistent field calculations of nuclear magnetic resonance spin–spin coupling constants

J. Guilleme; J. San Fabián

doi:10.1063/1.477678

Basis sets and active space in multiconfigurational self-consistent field calculations of nuclear magnetic resonance spin–spin coupling constants

The Journal of Chemical Physics ◽

10.1063/1.477678 ◽

1998 ◽

Vol 109 (19) ◽

pp. 8168-8181 ◽

Cited By ~ 48

Author(s):

J. Guilleme ◽

J. San Fabián

Keyword(s):

Nuclear Magnetic Resonance ◽

Coupling Constants ◽

Spin Coupling ◽

Basis Sets ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field ◽

Spin Coupling Constants ◽

Resonance Spin ◽

Spin Spin Coupling

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Multiconfigurational self‐consistent field calculations of nuclear magnetic resonance indirect spin–spin coupling constants

The Journal of Chemical Physics ◽

10.1063/1.468310 ◽

1994 ◽

Vol 101 (8) ◽

pp. 6822-6828 ◽

Cited By ~ 16

Author(s):

Andrzej Barszczewicz ◽

Trygve Helgaker ◽

Michael/ Jaszuński ◽

Poul Jo/rgensen ◽

Kenneth Ruud

Keyword(s):

Nuclear Magnetic Resonance ◽

Magnetic Resonance ◽

Coupling Constants ◽

Spin Coupling ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field ◽

Spin Coupling Constants ◽

Spin Spin Coupling ◽

Nuclear Magnetic

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An investigation of self-consistent field perturbation theory applied to the calculation of nuclear spin-spin coupling constants

Molecular Physics ◽

10.1080/00268977800100321 ◽

1978 ◽

Vol 35 (2) ◽

pp. 427-443 ◽

Cited By ~ 74

Author(s):

M.F. Guest ◽

V.R. Saunders ◽

R.E. Overill

Keyword(s):

Perturbation Theory ◽

Nuclear Spin ◽

Coupling Constants ◽

Spin Coupling ◽

Field Perturbation ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field ◽

Spin Coupling Constants ◽

Spin Spin Coupling

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Approximating correlation effects in multiconfigurational self-consistent field calculations of spin-spin coupling constants

The Journal of Chemical Physics ◽

10.1063/1.2834210 ◽

2008 ◽

Vol 128 (8) ◽

pp. 084108 ◽

Cited By ~ 15

Author(s):

J. San Fabián ◽

E. Díez ◽

J. M. García de la Vega ◽

R. Suardíaz

Keyword(s):

Coupling Constants ◽

Spin Coupling ◽

Correlation Effects ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field ◽

Spin Coupling Constants ◽

Spin Spin Coupling

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Hierarchical Basis Sets for the Calculation of Nuclear Magnetic Resonance Spin–Spin Coupling Constants Involving Either Selenium or Tellurium Nuclei

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.9b05276 ◽

2019 ◽

Vol 123 (30) ◽

pp. 6564-6571 ◽

Cited By ~ 2

Author(s):

Yuriy Yu. Rusakov ◽

Irina L. Rusakova

Keyword(s):

Nuclear Magnetic Resonance ◽

Magnetic Resonance ◽

Coupling Constants ◽

Spin Coupling ◽

Basis Sets ◽

Hierarchical Basis ◽

Spin Coupling Constants ◽

Resonance Spin ◽

Spin Spin Coupling ◽

Nuclear Magnetic

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Nuclear magnetic resonance spin–spin coupling constants from density functional theory: Problems and results

The Journal of Chemical Physics ◽

10.1063/1.472658 ◽

1996 ◽

Vol 105 (19) ◽

pp. 8793-8800 ◽

Cited By ~ 92

Author(s):

Olga L. Malkina ◽

Dennis R. Salahub ◽

Vladimir G. Malkin

Keyword(s):

Density Functional Theory ◽

Nuclear Magnetic Resonance ◽

Magnetic Resonance ◽

Density Functional ◽

Coupling Constants ◽

Spin Coupling ◽

Functional Theory ◽

Spin Coupling Constants ◽

Resonance Spin ◽

Spin Spin Coupling

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Decomposition of nuclear magnetic resonance spin–spin coupling constants into active and passive orbital contributions

The Journal of Chemical Physics ◽

10.1063/1.1711598 ◽

2004 ◽

Vol 120 (21) ◽

pp. 9952-9968 ◽

Cited By ~ 14

Author(s):

Jürgen Gräfenstein ◽

Tell Tuttle ◽

Dieter Cremer

Keyword(s):

Nuclear Magnetic Resonance ◽

Magnetic Resonance ◽

Coupling Constants ◽

Spin Coupling ◽

Spin Coupling Constants ◽

Resonance Spin ◽

Spin Spin Coupling ◽

Nuclear Magnetic

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A density functional study of nuclear magnetic resonance spin–spin coupling constants in transition-metal systems

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/s1386-1425(98)00265-0 ◽

1999 ◽

Vol 55 (3) ◽

pp. 607-624 ◽

Cited By ~ 31

Author(s):

Jana Khandogin ◽

Tom Ziegler

Keyword(s):

Nuclear Magnetic Resonance ◽

Magnetic Resonance ◽

Transition Metal ◽

Density Functional ◽

Coupling Constants ◽

Spin Coupling ◽

Functional Study ◽

Spin Coupling Constants ◽

Resonance Spin ◽

Spin Spin Coupling

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Nuclear magnetic resonance spin–spin coupling constants from coupled perturbed density functional theory

The Journal of Chemical Physics ◽

10.1063/1.1286806 ◽

2000 ◽

Vol 113 (9) ◽

pp. 3530-3547 ◽

Cited By ~ 200

Author(s):

Vladimı́r Sychrovský ◽

Jürgen Gräfenstein ◽

Dieter Cremer

Keyword(s):

Density Functional Theory ◽

Nuclear Magnetic Resonance ◽

Magnetic Resonance ◽

Density Functional ◽

Coupling Constants ◽

Spin Coupling ◽

Functional Theory ◽

Spin Coupling Constants ◽

Resonance Spin ◽

Spin Spin Coupling

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Electron correlation effects on the theoretical calculation of nuclear magnetic resonance spin–spin coupling constants

The Journal of Chemical Physics ◽

10.1063/1.471092 ◽

1996 ◽

Vol 104 (9) ◽

pp. 3290-3305 ◽

Cited By ~ 196

Author(s):

S. Ajith Perera ◽

Marcel Nooijen ◽

Rodney J. Bartlett

Keyword(s):

Nuclear Magnetic Resonance ◽

Magnetic Resonance ◽

Electron Correlation ◽

Coupling Constants ◽

Spin Coupling ◽

Correlation Effects ◽

Spin Coupling Constants ◽

Electron Correlation Effects ◽

Resonance Spin ◽

Spin Spin Coupling

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Special Issue on Nuclear Magnetic Resonance Spin–Spin Coupling Constants — Calculations and Measurements

International Journal of Molecular Sciences ◽

10.3390/i4030062 ◽

2003 ◽

Vol 4 (3) ◽

pp. 62-63 ◽

Cited By ~ 1

Author(s):

Stephan Sauer

Keyword(s):

Nuclear Magnetic Resonance ◽

Magnetic Resonance ◽

Coupling Constants ◽

Spin Coupling ◽

Special Issue ◽

Spin Coupling Constants ◽

Resonance Spin ◽

Spin Spin Coupling ◽

Nuclear Magnetic

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