Mean polarizabilities of organic molecules. A comparison of restricted Hartree Fock, density functional theory and direct reaction field results

M de Swart; P.T. van Duijnen; J.G. Snijders

Mean polarizabilities of organic molecules. A comparison of restricted Hartree Fock, density functional theory and direct reaction field results

M de Swart, P.T. van Duijnen, J.G. Snijders

Research output: Contribution to journal › Article › Academic › peer-review

Original language	Dutch
Pages (from-to)	11 - 17
Number of pages	7
Journal	Journal of Molecular Structure-Theochem
Volume	458
Issue number	1-2
Publication status	Published - 1999

Keywords

polarizabilities
molecular modeling
density functional theory
FREQUENCY-DEPENDENT POLARIZABILITIES
LEVEL-CORRELATED CALCULATIONS
CORRECT ASYMPTOTIC-BEHAVIOR
DIELS-ALDER REACTIONS
POLARIZED BASIS-SETS
POLYATOMIC-MOLECULES
ELECTRIC PROPERTIES
DIPOLE INTERACTION
MODEL
SOLVATION

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@article{5a470749dfc7463a9d52104b46abba79,

title = "Mean polarizabilities of organic molecules. A comparison of restricted Hartree Fock, density functional theory and direct reaction field results",

keywords = "polarizabilities, molecular modeling, density functional theory, FREQUENCY-DEPENDENT POLARIZABILITIES, LEVEL-CORRELATED CALCULATIONS, CORRECT ASYMPTOTIC-BEHAVIOR, DIELS-ALDER REACTIONS, POLARIZED BASIS-SETS, POLYATOMIC-MOLECULES, ELECTRIC PROPERTIES, DIPOLE INTERACTION, MODEL, SOLVATION",

author = "{de Swart}, M and {van Duijnen}, P.T. and J.G. Snijders",

note = "Journal JAN 11 SI 155RV J MOL STRUC-THEOCHEM",

year = "1999",

language = "Dutch",

volume = "458",

pages = "11 -- 17",

journal = "Journal of Molecular Structure-Theochem",

number = "1-2",

}

TY - JOUR

T1 - Mean polarizabilities of organic molecules. A comparison of restricted Hartree Fock, density functional theory and direct reaction field results

AU - de Swart, M

AU - van Duijnen, P.T.

AU - Snijders, J.G.

N1 - Journal JAN 11 SI 155RV J MOL STRUC-THEOCHEM

PY - 1999

Y1 - 1999

KW - polarizabilities

KW - molecular modeling

KW - density functional theory

KW - FREQUENCY-DEPENDENT POLARIZABILITIES

KW - LEVEL-CORRELATED CALCULATIONS

KW - CORRECT ASYMPTOTIC-BEHAVIOR

KW - DIELS-ALDER REACTIONS

KW - POLARIZED BASIS-SETS

KW - POLYATOMIC-MOLECULES

KW - ELECTRIC PROPERTIES

KW - DIPOLE INTERACTION

KW - MODEL

KW - SOLVATION

M3 - Article

VL - 458

SP - 11

EP - 17

JO - Journal of Molecular Structure-Theochem

JF - Journal of Molecular Structure-Theochem

IS - 1-2

ER -