Hartree–Fock second derivatives and electric field properties in a solvent reaction field: Theory and application

Ming Wah Wong; Kenneth B. Wiberg; Michael Frisch

doi:10.1063/1.461230

Hartree–Fock second derivatives and electric field properties in a solvent reaction field: Theory and application

The Journal of Chemical Physics ◽

10.1063/1.461230 ◽

1991 ◽

Vol 95 (12) ◽

pp. 8991-8998 ◽

Cited By ~ 248

Author(s):

Ming Wah Wong ◽

Kenneth B. Wiberg ◽

Michael Frisch

Keyword(s):

Field Theory ◽

Electric Field ◽

Reaction Field ◽

Hartree Fock ◽

Second Derivatives

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Influence of an external uniform electric field on harmonic vibrational frequencies. Analytic energy second derivatives for closed‐shell restricted Hartree–Fock wave functions with an applied uniform electric field

The Journal of Chemical Physics ◽

10.1063/1.456533 ◽

1989 ◽

Vol 90 (1) ◽

pp. 328-333 ◽

Cited By ~ 25

Author(s):

Miquel Duran ◽

José Luis Andrés ◽

Agustí Lledós ◽

Juan Bertrán

Keyword(s):

Electric Field ◽

Closed Shell ◽

Vibrational Frequencies ◽

Wave Functions ◽

Uniform Electric Field ◽

Hartree Fock ◽

Second Derivatives

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Near-Hartree-Fock calculation of the electric field gradients and their first and second derivatives with respect to the bond-length at the location of the deuterium nucleus

Molecular Physics ◽

10.1080/00268978500100571 ◽

1985 ◽

Vol 54 (3) ◽

pp. 725-732 ◽

Cited By ~ 27

Author(s):

Hanspeter Huber ◽

Peter Diehl

Keyword(s):

Electric Field ◽

Bond Length ◽

Electric Field Gradients ◽

Hartree Fock ◽

Field Gradients ◽

Second Derivatives ◽

Deuterium Nucleus

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Generalized self-consistent reaction field theory in a multicenter-multipole ab-initio LCGO framework. I. Electronic properties of the water molecule in a Monte Carlo sample of liquid water molecules studied with standard basis sets

Journal de Chimie Physique ◽

10.1051/jcp/1990870875 ◽

1990 ◽

Vol 87 ◽

pp. 875-903 ◽

Cited By ~ 28

Author(s):

O Tapia ◽

F Colonna ◽

JG Angyan

Keyword(s):

Field Theory ◽

Monte Carlo ◽

Water Molecule ◽

Ab Initio ◽

Electronic Properties ◽

Liquid Water ◽

Basis Sets ◽

Water Molecules ◽

Reaction Field ◽

Self Consistent

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Electric Field Theory of Auroræ

Nature ◽

10.1038/1821791a0 ◽

1958 ◽

Vol 182 (4652) ◽

pp. 1791-1792 ◽

Cited By ~ 7

Author(s):

G. C. REID

Keyword(s):

Field Theory ◽

Electric Field

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Efficient implementation of the analytic second derivatives of Hartree–Fock and hybrid DFT energies: a detailed analysis of different approximations

Molecular Physics ◽

10.1080/00268976.2015.1025114 ◽

2015 ◽

Vol 113 (13-14) ◽

pp. 1961-1977 ◽

Cited By ~ 25

Author(s):

Dmytro Bykov ◽

Taras Petrenko ◽

Róbert Izsák ◽

Simone Kossmann ◽

Ute Becker ◽

...

Keyword(s):

Detailed Analysis ◽

Efficient Implementation ◽

Hartree Fock ◽

Second Derivatives ◽

Derivatives Of

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Effect of an electric field on a methane molecule. II. Calculation of the degeneracy splitting of the ν3 band. Expression of the second derivatives of the CH4 dipole moment and evaluation of the second derivative of the C–H bond polarizability

The Journal of Chemical Physics ◽

10.1063/1.449267 ◽

1985 ◽

Vol 83 (6) ◽

pp. 2653-2660 ◽

Cited By ~ 40

Author(s):

R. Kahn ◽

E. Cohen De Lara ◽

K. D. Möller

Keyword(s):

Dipole Moment ◽

Electric Field ◽

Methane Molecule ◽

Second Derivative ◽

Second Derivatives ◽

Bond Polarizability ◽

Derivatives Of

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Retinal vessel width measurement at branching points using an improved electric field theory-based graph approach

10.1117/12.911831 ◽

2012 ◽

Cited By ~ 1

Author(s):

Xiayu Xu ◽

Michael D. Abràmoff ◽

Geir Bertelsen ◽

Joseph M. Reinhardt

Keyword(s):

Field Theory ◽

Electric Field ◽

Retinal Vessel ◽

Branching Points ◽

Width Measurement ◽

Vessel Width

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Orientational Mechanisms in Liquid Crystalline Systems. 1. A Reaction Field Analytical Description of the Interaction between the Electric Quadrupole Moment of a Probe Solute and the Electric Field Gradient of a Nematic Solvent

The Journal of Physical Chemistry B ◽

10.1021/jp907310g ◽

2010 ◽

Vol 114 (1) ◽

pp. 228-234 ◽

Cited By ~ 6

Author(s):

Giorgio Celebre ◽

Andreea Ionescu

Keyword(s):

Electric Field ◽

Electric Field Gradient ◽

Field Gradient ◽

Quadrupole Moment ◽

Liquid Crystalline ◽

Analytical Description ◽

Electric Quadrupole ◽

Electric Quadrupole Moment ◽

Reaction Field ◽

Nematic Solvent

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Energy correction to simulation of volume polarization in reaction field theory

The Journal of Chemical Physics ◽

10.1063/1.1477928 ◽

2002 ◽

Vol 116 (23) ◽

pp. 10129-10138 ◽

Cited By ~ 17

Author(s):

Daniel M. Chipman

Keyword(s):

Field Theory ◽

Reaction Field ◽

Energy Correction

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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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