How accurate are molecular mechanics predictions for fullerenes? A benchmark comparison with Hartree-Fock self-consistent field results

Robert L. Murry; John R. Colt; Gustavo E. Scuseria

doi:10.1021/j100121a016

How accurate are molecular mechanics predictions for fullerenes? A benchmark comparison with Hartree-Fock self-consistent field results

The Journal of Physical Chemistry ◽

10.1021/j100121a016 ◽

1993 ◽

Vol 97 (19) ◽

pp. 4954-4959 ◽

Cited By ~ 35

Author(s):

Robert L. Murry ◽

John R. Colt ◽

Gustavo E. Scuseria

Keyword(s):

Molecular Mechanics ◽

Hartree Fock ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field

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Investigation of electron distribution and hyperfine properties of hemin by first-principles Hartree-Fock self-consistent field procedure

Theoretica Chimica Acta ◽

10.1007/bf01113259 ◽

1992 ◽

Vol 82 (3-4) ◽

pp. 285-298 ◽

Cited By ~ 3

Author(s):

N. Sahoo ◽

K. Ramani Lata ◽

T. P. Das

Keyword(s):

First Principles ◽

Electron Distribution ◽

Hartree Fock ◽

Consistent Field ◽

Hyperfine Properties ◽

Self Consistent ◽

Self Consistent Field

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HARTREE--FOCK SELF-CONSISTENT FIELD CALCULATIONS FOR IRIDIUM.

10.2172/4185049 ◽

1969 ◽

Author(s):

L. Panek ◽

G. Perlow

Keyword(s):

Hartree Fock ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field

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Hartree–Fock self-consistent field theory: deformed nuclei

Nuclear Collective Motion ◽

10.1142/9789812790668_0010 ◽

2010 ◽

pp. 158-176

Keyword(s):

Field Theory ◽

Deformed Nuclei ◽

Hartree Fock ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field ◽

Self Consistent Field Theory

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Hartree Fock Slater self consistent field calculations

Computer Physics Communications ◽

10.1016/0010-4655(70)90008-1 ◽

1970 ◽

Vol 1 (3) ◽

pp. 216-222 ◽

Cited By ~ 168

Author(s):

J.P. Desclaux

Keyword(s):

Hartree Fock ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field

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A General Theory of Self-Consistent Field Beyond Hartree-Fock

Communications in Theoretical Physics ◽

10.1088/0253-6102/20/2/239 ◽

1993 ◽

Vol 20 (2) ◽

pp. 239-242

Author(s):

Huan-wu Peng

Keyword(s):

General Theory ◽

Hartree Fock ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field

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The Non Empirical Local Self Consistent Field Method: Application to Quantum Mechanics/Molecular Mechanics (QM/MM) Modeling of Large Biomolecular Systems

Challenges and Advances in Computational Chemistry and Physics - Quantum Modeling of Complex Molecular Systems ◽

10.1007/978-3-319-21626-3_13 ◽

2015 ◽

pp. 343-365 ◽

Cited By ~ 4

Author(s):

Jean-Louis Rivail ◽

Antonio Monari ◽

Xavier Assfeld

Keyword(s):

Quantum Mechanics ◽

Molecular Mechanics ◽

Field Method ◽

Biomolecular Systems ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field

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Hartree–Fock self–consistent field theory: spherical nuclei

Nuclear Collective Motion ◽

10.1142/9789812790668_0009 ◽

2010 ◽

pp. 135-157

Keyword(s):

Field Theory ◽

Hartree Fock ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field ◽

Self Consistent Field Theory ◽

Spherical Nuclei

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ChemInform Abstract: THE ELECTRONIC STRUCTURE AND THE NATURE OF CHEMICAL BOND OF CRYSTALLINE LITHIUM SILICIDE (LI12SI7). A SEMIEMPIRICAL CRYSTAL ORBITAL (CO) APPROACH BASED ON THE SELF-CONSISTENT-FIELD (SCF) APPROXIMATION IN THE HARTREE-FOCK (HF) SCHEME A

Chemischer Informationsdienst ◽

10.1002/chin.198534004 ◽

1985 ◽

Vol 16 (34) ◽

Author(s):

M. C. BOEHM ◽

R. RAMIREZ ◽

R. NESPER ◽

H. G. VON SCHNERING

Keyword(s):

Electronic Structure ◽

Chemical Bond ◽

The Self ◽

Hartree Fock ◽

Consistent Field ◽

Crystal Orbital ◽

Self Consistent ◽

Self Consistent Field ◽

Nature Of Chemical Bond

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The multiconfiguration time‐dependent Hartree–Fock method based on a closed‐shell‐type multiconfiguration self−consistent field reference state and its application to the LiH molecule

The Journal of Chemical Physics ◽

10.1063/1.457818 ◽

1990 ◽

Vol 92 (6) ◽

pp. 3619-3632 ◽

Cited By ~ 25

Author(s):

Kotoku Sasagane ◽

Kazuhide Mori ◽

Akira Ichihara ◽

Reikichi Itoh

Keyword(s):

Closed Shell ◽

Time Dependent ◽

Reference State ◽

Hartree Fock ◽

Consistent Field ◽

Shell Type ◽

Self Consistent ◽

Self Consistent Field

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Energetics of Zn2+ binding to a series of biologically relevant ligands: A molecular mechanics investigation grounded onab initio self-consistent field supermolecular computations

Journal of Computational Chemistry ◽

10.1002/jcc.540160705 ◽

1995 ◽

Vol 16 (7) ◽

pp. 856-882 ◽

Cited By ~ 85

Author(s):

Nohad Gresh

Keyword(s):

Molecular Mechanics ◽

Biologically Relevant ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field

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