TDHF evaluation of the dipole-quadrupole polarizability and its geometrical derivatives

Résultats de recherche: Contribution à un journal/une revueArticle

Résumé

Analytical procedures based on the time-dependent Hartree-Fock (TDHF) scheme are elaborated to evaluate the frequency-dependent electric dipole-electric quadrupole polarizability and its derivatives with respect to atomic Cartesian coordinates. On one hand, the mixed second-order TDHF equations are solved iteratively to obtain the second-order derivatives of the linear combination of atomic orbitals coefficients, once with respect to atomic Cartesian coordinates and once with respect to external dynamic electric fields or electric field gradients. On the other hand, taking advantage of the 2n + 1 rule, the first-order derivatives of A are expressed with respect to atomic Cartesian coordinates in terms of lower-order derivatives. These procedures have been implemented in the GAMESS quantum chemistry package and have been illustrated in the case of several small molecules as well as adamantane.
langue originaleAnglais
Pages (de - à)444-452
Nombre de pages9
journalJournal of Chemical Theory and Computation
Volume1
Numéro de publication3
Les DOIs
étatPublié - 2 avr. 2005

Empreinte digitale

Cartesian coordinates
quadrupoles
dipoles
Derivatives
evaluation
electric fields
Electric fields
Adamantane
quantum chemistry
Quantum chemistry
electric dipoles
orbitals
gradients
coefficients
Molecules
molecules

Citer ceci

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title = "TDHF evaluation of the dipole-quadrupole polarizability and its geometrical derivatives",
abstract = "Analytical procedures based on the time-dependent Hartree-Fock (TDHF) scheme are elaborated to evaluate the frequency-dependent electric dipole-electric quadrupole polarizability and its derivatives with respect to atomic Cartesian coordinates. On one hand, the mixed second-order TDHF equations are solved iteratively to obtain the second-order derivatives of the linear combination of atomic orbitals coefficients, once with respect to atomic Cartesian coordinates and once with respect to external dynamic electric fields or electric field gradients. On the other hand, taking advantage of the 2n + 1 rule, the first-order derivatives of A are expressed with respect to atomic Cartesian coordinates in terms of lower-order derivatives. These procedures have been implemented in the GAMESS quantum chemistry package and have been illustrated in the case of several small molecules as well as adamantane.",
author = "O. Quinet and V. Li{\'e}geois and B. Champagne",
note = "Copyright 2010 Elsevier B.V., All rights reserved.",
year = "2005",
month = "4",
day = "2",
doi = "10.1021/ct049888y",
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journal = "Journal of Chemical Theory and Computation",
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TDHF evaluation of the dipole-quadrupole polarizability and its geometrical derivatives. / Quinet, O.; Liégeois, V.; Champagne, B.

Dans: Journal of Chemical Theory and Computation, Vol 1, Numéro 3, 02.04.2005, p. 444-452.

Résultats de recherche: Contribution à un journal/une revueArticle

TY - JOUR

T1 - TDHF evaluation of the dipole-quadrupole polarizability and its geometrical derivatives

AU - Quinet, O.

AU - Liégeois, V.

AU - Champagne, B.

N1 - Copyright 2010 Elsevier B.V., All rights reserved.

PY - 2005/4/2

Y1 - 2005/4/2

N2 - Analytical procedures based on the time-dependent Hartree-Fock (TDHF) scheme are elaborated to evaluate the frequency-dependent electric dipole-electric quadrupole polarizability and its derivatives with respect to atomic Cartesian coordinates. On one hand, the mixed second-order TDHF equations are solved iteratively to obtain the second-order derivatives of the linear combination of atomic orbitals coefficients, once with respect to atomic Cartesian coordinates and once with respect to external dynamic electric fields or electric field gradients. On the other hand, taking advantage of the 2n + 1 rule, the first-order derivatives of A are expressed with respect to atomic Cartesian coordinates in terms of lower-order derivatives. These procedures have been implemented in the GAMESS quantum chemistry package and have been illustrated in the case of several small molecules as well as adamantane.

AB - Analytical procedures based on the time-dependent Hartree-Fock (TDHF) scheme are elaborated to evaluate the frequency-dependent electric dipole-electric quadrupole polarizability and its derivatives with respect to atomic Cartesian coordinates. On one hand, the mixed second-order TDHF equations are solved iteratively to obtain the second-order derivatives of the linear combination of atomic orbitals coefficients, once with respect to atomic Cartesian coordinates and once with respect to external dynamic electric fields or electric field gradients. On the other hand, taking advantage of the 2n + 1 rule, the first-order derivatives of A are expressed with respect to atomic Cartesian coordinates in terms of lower-order derivatives. These procedures have been implemented in the GAMESS quantum chemistry package and have been illustrated in the case of several small molecules as well as adamantane.

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