Mean polarizabilities of organic molecules. A comparison of Restricted Hartree Fock, Density Functional Theory and Direct Reaction Field results

Marcel Swart; Piet Th. van Duijnen; Jaap G. Snijders

doi:10.1016/s0166-1280(98)00350-9

Mean polarizabilities of organic molecules. A comparison of Restricted Hartree Fock, Density Functional Theory and Direct Reaction Field results

Journal of Molecular Structure THEOCHEM ◽

10.1016/s0166-1280(98)00350-9 ◽

1998 ◽

Vol 458 (1-2) ◽

pp. 11-17 ◽

Cited By ~ 22

Author(s):

Marcel Swart ◽

Piet Th. van Duijnen ◽

Jaap G. Snijders

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Organic Molecules ◽

Direct Reaction ◽

Functional Theory ◽

Reaction Field ◽

Hartree Fock

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

The analytical energy gradient scheme in the Gaussian based Hartree–Fock and density functional theory for two-dimensional systems using the fast multipole method

The Journal of Chemical Physics ◽

10.1063/1.1545778 ◽

2003 ◽

Vol 118 (13) ◽

pp. 5776-5792 ◽

Cited By ~ 20

Author(s):

Motoi Tobita ◽

So Hirata ◽

Rodney J. Bartlett

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Fast Multipole Method ◽

Two Dimensional ◽

Fast Multipole ◽

Functional Theory ◽

Hartree Fock ◽

Energy Gradient ◽

Multipole Method

Density functional theory with dispersion corrections for supramolecular structures, aggregates, and complexes of (bio)organic molecules

Organic & Biomolecular Chemistry ◽

10.1039/b615319b ◽

2007 ◽

Vol 5 (5) ◽

pp. 741-758 ◽

Cited By ~ 548

Author(s):

Stefan Grimme ◽

Jens Antony ◽

Tobias Schwabe ◽

Christian Mück-Lichtenfeld

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Organic Molecules ◽

Supramolecular Structures ◽

Functional Theory

Post–Hartree–Fock MP2 and density functional theory derived structure and vibrations of 1,2-dithiole-2-thione and 1,2-dithiole-3-one

Vibrational Spectroscopy ◽

10.1016/s0924-2031(97)00043-x ◽

1998 ◽

Vol 16 (1) ◽

pp. 77-83 ◽

Cited By ~ 7

Author(s):

J. Fabian ◽

K. Herzog

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Functional Theory ◽

Hartree Fock

Calculation of molecular geometries, relative conformational energies, dipole moments, and molecular electrostatic potential fitted charges of small organic molecules of biochemical interest by density functional theory

Journal of Computational Chemistry ◽

10.1002/jcc.540161206 ◽

1995 ◽

Vol 16 (12) ◽

pp. 1483-1506 ◽

Cited By ~ 64

Author(s):

Alain St.-Amant ◽

Wendy D. Cornell ◽

Peter A. Kollman ◽

Thomas A. Halgren

Keyword(s):

Density Functional Theory ◽

Electrostatic Potential ◽

Density Functional ◽

Molecular Electrostatic Potential ◽

Organic Molecules ◽

Dipole Moments ◽

Functional Theory ◽

Small Organic Molecules ◽

Conformational Energies

Hartree–Fock exchange in time dependent density functional theory: application to charge transfer excitations in solvated molecular systems

Chemical Physics Letters ◽

10.1016/j.cplett.2004.06.121 ◽

2004 ◽

Vol 394 (1-3) ◽

pp. 141-146 ◽

Cited By ~ 39

Author(s):

Leonardo Bernasconi ◽

Michiel Sprik ◽

Jürg Hutter

Keyword(s):

Density Functional Theory ◽

Charge Transfer ◽

Density Functional ◽

Time Dependent ◽

Functional Theory ◽

Molecular Systems ◽

Hartree Fock ◽

Theory Application ◽

Dependent Density

Optimized Molecular Geometries, Internal Coordinates, Vibrational Analysis, Thermodynamic Properties, First Hyperpolarizability and HOMO–LUMO Analysis of Duroquinone Using Density Functional Theory and Hartree–Fock Method

Russian Journal of Physical Chemistry B ◽

10.1134/s1990793121090116 ◽

2021 ◽

Vol 15 (S1) ◽

pp. S22-S31

Author(s):

Sarvendra Kumar ◽

Surbhi ◽

M. K. Yadav

Keyword(s):

Density Functional Theory ◽

Thermodynamic Properties ◽

Density Functional ◽

Vibrational Analysis ◽

First Hyperpolarizability ◽

Functional Theory ◽

Hartree Fock ◽

Internal Coordinates ◽

Homo Lumo

Adhesion of Organic Molecules on Silica Surfaces: A Density Functional Theory Study

The Journal of Physical Chemistry C ◽

10.1021/acs.jpcc.6b10394 ◽

2016 ◽

Vol 121 (1) ◽

pp. 392-401 ◽

Cited By ~ 12

Author(s):

Mathew E. McKenzie ◽

Sushmit Goyal ◽

Sung Hoon Lee ◽

Hyun-Hang Park ◽

Elizabeth Savoy ◽

...

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Organic Molecules ◽

Density Functional Theory Study ◽

Functional Theory ◽

Silica Surfaces

- Single Determinantal Approximations: Hartree–Fock, Optimized Effective Potential Theory, Density Functional Theory

Concepts and Methods in Modern Theoretical Chemistry ◽

10.1201/b14048-21 ◽

2016 ◽

pp. 290-331

Keyword(s):

Density Functional Theory ◽

Potential Theory ◽

Effective Potential ◽

Density Functional ◽

Functional Theory ◽

Hartree Fock ◽

Optimized Effective Potential

An investigation of the performance of a hybrid of Hartree-Fock and density functional theory

International Journal of Quantum Chemistry ◽

10.1002/qua.560440828 ◽

1992 ◽

Vol 44 (S26) ◽

pp. 319-331 ◽

Cited By ~ 164

Author(s):

Peter M. W. Gill ◽

Benny G. Johnson ◽

John A. Pople ◽

Michael J. Frisch

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Functional Theory ◽

Hartree Fock