Accurate ab initio density fitting for multiconfigurational self-consistent field methods

Francesco Aquilante; Thomas Bondo Pedersen; Roland Lindh; Björn Olof Roos; Alfredo Sánchez de Merás; Henrik Koch

doi:10.1063/1.2953696

Accurate ab initio density fitting for multiconfigurational self-consistent field methods

The Journal of Chemical Physics ◽

10.1063/1.2953696 ◽

2008 ◽

Vol 129 (2) ◽

pp. 024113 ◽

Cited By ~ 130

Author(s):

Francesco Aquilante ◽

Thomas Bondo Pedersen ◽

Roland Lindh ◽

Björn Olof Roos ◽

Alfredo Sánchez de Merás ◽

...

Keyword(s):

Ab Initio ◽

Field Methods ◽

Consistent Field ◽

Density Fitting ◽

Self Consistent ◽

Self Consistent Field

Download Full-text

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

Download Full-text

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

Download Full-text

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

Download Full-text

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

Download Full-text

Study on Raffenetti's P File Format in Conventional Ab Initio Self-Consistent-Field Molecular Orbital Calculations in Parallel Computational Environment

Journal of Computer Chemistry Japan ◽

10.2477/jccj.h2020 ◽

2008 ◽

Vol 7 (5) ◽

pp. 179-184

Author(s):

Hiroyuki TERAMAE ◽

Kazushige OHTAWARA

Keyword(s):

Ab Initio ◽

Molecular Orbital ◽

Molecular Orbital Calculations ◽

File Format ◽

Computational Environment ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field

Download Full-text

Self-Consistent-Field Methods for Vibrational Excitations in Polyatomic Systems

Advances in Chemical Physics ◽

10.1002/9780470141199.ch4 ◽

2007 ◽

pp. 97-132 ◽

Cited By ~ 164

Author(s):

R. B. Gerber ◽

Mark A. Ratner

Keyword(s):

Field Methods ◽

Consistent Field ◽

Self Consistent ◽

Vibrational Excitations ◽

Self Consistent Field ◽

Polyatomic Systems

Download Full-text

Ab initio self-consistent field study of deoxyguanosine

Journal of Biological Physics ◽

10.1007/bf01858250 ◽

1984 ◽

Vol 12 (3) ◽

pp. 37-38

Author(s):

A. M. Sapse ◽

G. Snyder

Keyword(s):

Ab Initio ◽

Field Study ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field

Download Full-text

Combining the advantages of semi-direct schemes and linear-scaling self-consistent field methods

Molecular Physics ◽

10.1080/00268976.2010.523016 ◽

2010 ◽

Vol 108 (19-20) ◽

pp. 2725-2731 ◽

Cited By ~ 1

Author(s):

Denis Flaig ◽

Christian Ochsenfeld

Keyword(s):

Linear Scaling ◽

Field Methods ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field

Download Full-text

Ab initio self-consistent field and potential-dependent partial equalization of orbital electronegativity calculations of hydration properties of N-acetyl-N?-methyl-alanineamide

Biopolymers ◽

10.1002/bip.360300908 ◽

1990 ◽

Vol 30 (9-10) ◽

pp. 929-949 ◽

Cited By ~ 30

Author(s):

J. A. Grant ◽

R. L. Williams ◽

H. A. Scheraga

Keyword(s):

Ab Initio ◽

Hydration Properties ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field

Download Full-text

Ab initio self-consistent field and configuration interaction study of beryllium borohydride

Journal of the American Chemical Society ◽

10.1021/ja00803a011 ◽

1973 ◽

Vol 95 (22) ◽

pp. 7244-7250 ◽

Cited By ~ 17

Author(s):

Dennis S. Marynick ◽

William N. Lipscomb

Keyword(s):

Ab Initio ◽

Configuration Interaction ◽

Interaction Study ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field

Download Full-text