Inclusion of the quadrupole moment when describing polarization. The effect of the dipole-quadrupole polarizability.

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Inclusion of the quadrupole moment when describing polarization. The effect of the dipole-quadrupole polarizability. / Holt, Asbjörn; Karlström, Gunnar.

I: Journal of Computational Chemistry, Vol. 29, Nr. 12, 2008, s. 2033-2038.

Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

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T1 - Inclusion of the quadrupole moment when describing polarization. The effect of the dipole-quadrupole polarizability.

AU - Holt, Asbjörn

AU - Karlström, Gunnar

N1 - The information about affiliations in this record was updated in December 2015. The record was previously connected to the following departments: Theoretical Chemistry (S) (011001039)

PY - 2008

Y1 - 2008

N2 - A method to compute distributed dipole-quadrupole polarizabilities is suggested. The method is based on numerical differentiation of distributed quadrupole moments, using finite field perturbation calculations. It is tested using two different multicenter multipole expansions, and compared with results using polarizabilities obtained via the uncoupled Hartree-Fock approximation. The accuracy of these dipole-quadrupole polarizabilities are tested for different molecules and basis sets, by comparing the induced electrostatic potential of the Hartree-Fock density with the induced electrostatic potential of the polarization models. This is done by perturbing the molecules with an external homogeneous field and with an external dipole. It is found that inclusion of the dipole-quadrupole polarizability significantly improves the accuracy of the response of the molecule to these external perturbations. This suggests that inclusion of higher-order induced moments can be of importance when improving the description of intermolecular interactions using force fields. (c) 2008 Wiley Periodicals, Inc. J Comput Chem 2008.

AB - A method to compute distributed dipole-quadrupole polarizabilities is suggested. The method is based on numerical differentiation of distributed quadrupole moments, using finite field perturbation calculations. It is tested using two different multicenter multipole expansions, and compared with results using polarizabilities obtained via the uncoupled Hartree-Fock approximation. The accuracy of these dipole-quadrupole polarizabilities are tested for different molecules and basis sets, by comparing the induced electrostatic potential of the Hartree-Fock density with the induced electrostatic potential of the polarization models. This is done by perturbing the molecules with an external homogeneous field and with an external dipole. It is found that inclusion of the dipole-quadrupole polarizability significantly improves the accuracy of the response of the molecule to these external perturbations. This suggests that inclusion of higher-order induced moments can be of importance when improving the description of intermolecular interactions using force fields. (c) 2008 Wiley Periodicals, Inc. J Comput Chem 2008.

KW - force field

KW - NEMO

KW - induced quadrupole

KW - induction

KW - polarization

KW - dipole-quadrupole polarizability

UR - http://dx.doi.org/10.1002/jcc.21044

U2 - 10.1002/jcc.20976

DO - 10.1002/jcc.20976

M3 - Article

C2 - 18432620

VL - 29

SP - 2033

EP - 2038

JO - Journal of Computational Chemistry

JF - Journal of Computational Chemistry

SN - 1096-987X

IS - 12

ER -