Comparison and Scaling of Hartree-Fock and Density Functional Harmonic Force Fields. 1. Formamide Monomer

Jan Florian; Benny G. Johnson

doi:10.1021/j100065a023

Comparison and Scaling of Hartree-Fock and Density Functional Harmonic Force Fields. 1. Formamide Monomer

The Journal of Physical Chemistry ◽

10.1021/j100065a023 ◽

1994 ◽

Vol 98 (14) ◽

pp. 3681-3687 ◽

Cited By ~ 81

Author(s):

Jan Florian ◽

Benny G. Johnson

Keyword(s):

Density Functional ◽

Force Fields ◽

Harmonic Force ◽

Hartree Fock

Download Full-text

Density Functional Investigation of Methoxy-Substitutedp-Benzoquinones: Conformational Analysis and Harmonic Force Fields of 2-Methoxy- and 2,3-Dimethoxy-1,4-benzoquinone

The Journal of Physical Chemistry ◽

10.1021/jp9609747 ◽

1996 ◽

Vol 100 (34) ◽

pp. 14549-14559 ◽

Cited By ~ 14

Author(s):

Marco Nonella ◽

Christof Brändli

Keyword(s):

Conformational Analysis ◽

Density Functional ◽

Force Fields ◽

Harmonic Force ◽

Functional Investigation

Download Full-text

Structure, Energetics, and Force Fields of the Cyclic Formamide Dimer: MP2, Hartree-Fock, and Density Functional Study

The Journal of Physical Chemistry ◽

10.1021/j100016a026 ◽

1995 ◽

Vol 99 (16) ◽

pp. 5899-5908 ◽

Cited By ~ 46

Author(s):

Jan Florian ◽

Benny G. Johnson

Keyword(s):

Density Functional ◽

Force Fields ◽

Functional Study ◽

Density Functional Study ◽

Hartree Fock

Download Full-text

Structures and harmonic force fields of 1,4-naphthoquinone and naphthalene: A density functional study

Journal of Molecular Structure THEOCHEM ◽

10.1016/0166-1280(95)04390-x ◽

1996 ◽

Vol 362 (1) ◽

pp. 7-21 ◽

Cited By ~ 11

Author(s):

Marco Nonella

Keyword(s):

Density Functional ◽

Force Fields ◽

Functional Study ◽

Harmonic Force ◽

Density Functional Study

Download Full-text

Density functional study of the harmonic force fields of cyclopentadienyl anion, cyclopentadienyl lithium, and ferrocene

The Journal of Physical Chemistry ◽

10.1021/j100057a010 ◽

1994 ◽

Vol 98 (6) ◽

pp. 1584-1595 ◽

Cited By ~ 59

Author(s):

Attila Berces ◽

Tom Ziegler ◽

Liangyou Fan

Keyword(s):

Density Functional ◽

Force Fields ◽

Functional Study ◽

Harmonic Force ◽

Density Functional Study ◽

Cyclopentadienyl Anion

Download Full-text

Density Functional Investigation of Structures and Harmonic Force Fields of Methyl-Substitutedp-Benzoquinones

The Journal of Physical Chemistry ◽

10.1021/jp961932l ◽

1996 ◽

Vol 100 (51) ◽

pp. 20148-20155 ◽

Cited By ~ 4

Author(s):

Marco Nonella

Keyword(s):

Density Functional ◽

Force Fields ◽

Harmonic Force ◽

Functional Investigation

Download Full-text

ChemInform Abstract: Density Functional Investigation of Structures and Harmonic Force Fields of Methyl-Substituted p-Benzoquinones

ChemInform ◽

10.1002/chin.199716037 ◽

2010 ◽

Vol 28 (16) ◽

pp. no-no

Author(s):

M. NONELLA

Keyword(s):

Density Functional ◽

Force Fields ◽

Harmonic Force ◽

Functional Investigation

Download Full-text

A systematic study on the basis set dependence of the Hartree-Fock, MP2 and CIS harmonic force fields and vibrational frequencies of formaldehyde in comparison with the experimental results

Journal of Molecular Structure THEOCHEM ◽

10.1016/0166-1280(95)04143-t ◽

1995 ◽

Vol 339 (1-3) ◽

pp. 15-24 ◽

Cited By ~ 2

Author(s):

Ferenc Billes

Keyword(s):

Systematic Study ◽

Force Fields ◽

Vibrational Frequencies ◽

Experimental Results ◽

Basis Set ◽

Harmonic Force ◽

Hartree Fock

Download Full-text

Harmonic Force Fields and Vibrational Frequencies of Benzene, Dibenzene-Chromium, Benzene-Chromium Tricarbonyl, and Chromium-Hexacarbonyl. A Density Functional Study

The Journal of Physical Chemistry ◽

10.1021/j100101a025 ◽

1994 ◽

Vol 98 (50) ◽

pp. 13233-13242 ◽

Cited By ~ 31

Author(s):

Attila Berces ◽

Tom Ziegler

Keyword(s):

Density Functional ◽

Force Fields ◽

Vibrational Frequencies ◽

Functional Study ◽

Harmonic Force ◽

Density Functional Study ◽

Chromium Tricarbonyl ◽

Chromium Hexacarbonyl

Download Full-text

Calculation of harmonic frequencies and harmonic force fields by the hartree-fock-slater method

International Journal of Quantum Chemistry ◽

10.1002/qua.560340821 ◽

1988 ◽

Vol 34 (S22) ◽

pp. 173-181 ◽

Cited By ~ 61

Author(s):

Liangyou Fan ◽

Louis Versluis ◽

Tom Ziegler ◽

Evert Jan Baerends ◽

Walter Ravenek

Keyword(s):

Force Fields ◽

Harmonic Force ◽

Hartree Fock ◽

Harmonic Frequencies

Download Full-text

High-eﬃciency parallelization of programs, implementing the Hartree-Fock method, the density functional theory, and the conﬁguration interaction method

Mathematical Modelling and Geometry ◽

10.26456/mmg/2016-423 ◽

2016 ◽

Vol 4 (2) ◽

Author(s):

A.V. Mitin

Keyword(s):

Density Functional Theory ◽

Configuration Interaction ◽

Density Functional ◽

High Efficiency ◽

Interaction Method ◽

Configuration Interaction Method ◽

Functional Theory ◽

Hartree Fock ◽

The Density Functional Theory

Download Full-text