Ab initio calculation of anharmonic vibrational states of polyatomic systems: Electronic structure combined with vibrational self-consistent field

Galina M. Chaban; Joon O. Jung; R. Benny Gerber

doi:10.1063/1.479452

Ab initio calculation of anharmonic vibrational states of polyatomic systems: Electronic structure combined with vibrational self-consistent field

The Journal of Chemical Physics ◽

10.1063/1.479452 ◽

1999 ◽

Vol 111 (5) ◽

pp. 1823-1829 ◽

Cited By ~ 332

Author(s):

Galina M. Chaban ◽

Joon O. Jung ◽

R. Benny Gerber

Keyword(s):

Electronic Structure ◽

Ab Initio ◽

Ab Initio Calculation ◽

Vibrational States ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field ◽

Polyatomic Systems

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Ab initio calculation of the barrier to internal rotation in propylene using a Guassian basis self-consistent field wave function

Journal of the American Chemical Society ◽

10.1021/ja01033a001 ◽

1969 ◽

Vol 91 (5) ◽

pp. 1045-1052 ◽

Cited By ~ 26

Author(s):

Mark L. Unland ◽

John R. Van Wazer ◽

John H. Letcher

Keyword(s):

Wave Function ◽

Ab Initio ◽

Internal Rotation ◽

Ab Initio Calculation ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field ◽

Field Wave

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Ab initio calculation of vibrational circular dichroism spectra using accurate post-self-consistent-field force fields: trans-2,3-dideuteriooxirane

The Journal of Physical Chemistry ◽

10.1021/j100125a003 ◽

1993 ◽

Vol 97 (23) ◽

pp. 6107-6110 ◽

Cited By ~ 28

Author(s):

P. J. Stephens ◽

K. J. Jalkanen ◽

F. J. Devlin ◽

C. F. Chabalowski

Keyword(s):

Ab Initio ◽

Ab Initio Calculation ◽

Force Fields ◽

Vibrational Circular Dichroism ◽

Circular Dichroism Spectra ◽

Field Force ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field ◽

Circular Dichroïsm

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ChemInform Abstract: Chemical Bonding and Electronic Structure in the Ionic Species CrNO2+ and (Cr(H2O)5NO)2+ by All Electron ab initio Multi Configuration Self Consistent Field Calculations.

ChemInform ◽

10.1002/chin.199529001 ◽

2010 ◽

Vol 26 (29) ◽

pp. no-no

Author(s):

I. SHIM ◽

K. A. GINGERICH ◽

K. MANDIX ◽

X. FENG

Keyword(s):

Electronic Structure ◽

Ab Initio ◽

Chemical Bonding ◽

Ionic Species ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field

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Chemical bonding and electronic structure in the ionic species CrNO2 and [Cr(H2O)5NO]2+ by all electron ab initio multi configurations self consistent field calculations

Inorganica Chimica Acta ◽

10.1016/0020-1693(94)04280-9 ◽

1995 ◽

Vol 229 (1-2) ◽

pp. 455-460 ◽

Cited By ~ 9

Author(s):

Irene Shim ◽

Karl A. Gingerich ◽

Kim Mandix ◽

Xuejun Feng

Keyword(s):

Electronic Structure ◽

Ab Initio ◽

Chemical Bonding ◽

Ionic Species ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field

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Combined diffusion quantum Monte Carlo–vibrational self-consistent field (DQMC–VSCF) method for excited vibrational states of large polyatomic systems

Chemical Physics Letters ◽

10.1016/s0009-2614(98)01296-2 ◽

1999 ◽

Vol 299 (5) ◽

pp. 437-442 ◽

Cited By ~ 12

Author(s):

Sharon Broude ◽

Joon O. Jung ◽

R.B. Gerber

Keyword(s):

Monte Carlo ◽

Quantum Monte Carlo ◽

Vibrational States ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field ◽

Polyatomic Systems

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Adaptive Regularized Self-Consistent Field Iteration with Exact Hessian for Electronic Structure Calculation

SIAM Journal on Scientific Computing ◽

10.1137/120894385 ◽

2013 ◽

Vol 35 (3) ◽

pp. A1299-A1324 ◽

Cited By ~ 13

Author(s):

Zaiwen Wen ◽

Andre Milzarek ◽

Michael Ulbrich ◽

Hongchao Zhang

Keyword(s):

Electronic Structure ◽

Structure Calculation ◽

Electronic Structure Calculation ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field

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Acetylcholine, gauche or trans? Standard ab initio self-consistent field investigation

Journal of the American Chemical Society ◽

10.1021/ja00793a044 ◽

1973 ◽

Vol 95 (12) ◽

pp. 4059-4060 ◽

Cited By ~ 28

Author(s):

G. N. J. Port ◽

A. Pullman

Keyword(s):

Ab Initio ◽

Field Investigation ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field

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Ab initio self-consistent-field studies of the structure, energetics and bonding of small gallium arsenide clusters

Zeitschrift für Physik D ◽

10.1007/bf01437431 ◽

1995 ◽

Vol 33 (2) ◽

pp. 125-131 ◽

Cited By ~ 5

Author(s):

P. Piquini ◽

A. Fazzio ◽

S. Canuto

Keyword(s):

Gallium Arsenide ◽

Ab Initio ◽

Field Studies ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field

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Modeling amino acid side chains. 1. Determination of net atomic charges from ab initio self-consistent-field molecular electrostatic properties

The Journal of Physical Chemistry ◽

10.1021/j100204a034 ◽

1992 ◽

Vol 96 (25) ◽

pp. 10276-10284 ◽

Cited By ~ 74

Author(s):

Christophe Chipot ◽

Bernard Maigret ◽

Jean Louis Rivail ◽

Harold A. Scheraga

Keyword(s):

Amino Acid ◽

Ab Initio ◽

Atomic Charges ◽

Side Chains ◽

Electrostatic Properties ◽

Consistent Field ◽

Self Consistent ◽

Amino Acid Side Chains ◽

Self Consistent Field

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Multi-configuration self-consistent-field calculation of the dissociation energy and electronic structure of hydrogen fluoride

Molecular Physics ◽

10.1080/00268977400100841 ◽

1974 ◽

Vol 27 (4) ◽

pp. 917-921 ◽

Cited By ~ 11

Author(s):

M. Krauss ◽

D. Neumann

Keyword(s):

Electronic Structure ◽

Hydrogen Fluoride ◽

Dissociation Energy ◽

Field Calculation ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field

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