Correlated, Static and Dynamic Polarizabilities of Small Molecules. Comparison of Four "Black Box" Methods

Erik K. Dalskov; Stephan P. A. Sauer

doi:10.1021/jp980436p

Correlated, Static and Dynamic Polarizabilities of Small Molecules. Comparison of Four "Black Box" Methods

Erik K. Dalskov, Stephan P. A. Sauer

Department of Chemistry

Publikation: Bidrag til tidsskrift › Tidsskriftartikel › Forskning › peer review

72 Citationer (Scopus)

Abstract

Udgivelsesdato: 11 June 1998

Originalsprog	Engelsk
Tidsskrift	Journal of Physical Chemistry A
Vol/bind	102
Udgave nummer	27
Sider (fra-til)	5269-5274
ISSN	1089-5639
DOI	https://doi.org/10.1021/jp980436p
Status	Udgivet - 1998

Adgang til dokumentet

10.1021/jp980436p

Citationsformater

@article{8870c4c074c611dbbee902004c4f4f50,

title = "Correlated, Static and Dynamic Polarizabilities of Small Molecules. Comparison of Four {"}Black Box{"} Methods",

abstract = "Molecular static and dynamic polarizabilities for thirteen small molecules have been calculated using four {"}black box{"} ab initio methods, the random phase approximation, RPA, the second-order polarization propagator approximation, SOPPA, the second-order polarization propagator approximation with coupled cluster singles and doubles amplitudes, SOPPA(CCSD), and the coupled cluster singles and doubles linear response function method, CCSDLR. The frequency dependence of the polarizabilities is given in terms of the dipole oscillator strength sum rules or Cauchy moments S(-4) and S(-6). Two basis sets were employed, Sadlej's medium size polarized basis set and Dunning's correlation consistent basis set of triple- quality augmented by two diffuse functions of each angular momentum (daug-cc-pVTZ). The results are compared to other theoretical results as well as to experimental values for the static polarizabilities, polarizability anisotropies, and Cauchy moments. Frequency-dependent polarizabilities and polarizability anisotropies, calculated at the CCSDLR level using the daug-cc-pVTZ basis set, are presented for five typical laser frequencies.",

author = "Dalskov, {Erik K.} and Sauer, {Stephan P. A.}",

year = "1998",

doi = "10.1021/jp980436p",

language = "English",

volume = "102",

pages = "5269--5274",

journal = "Journal of Physical Chemistry A",

issn = "1089-5639",

publisher = "American Chemical Society",

number = "27",

}

TY - JOUR

T1 - Correlated, Static and Dynamic Polarizabilities of Small Molecules. Comparison of Four "Black Box" Methods

AU - Dalskov, Erik K.

AU - Sauer, Stephan P. A.

PY - 1998

Y1 - 1998

N2 - Molecular static and dynamic polarizabilities for thirteen small molecules have been calculated using four "black box" ab initio methods, the random phase approximation, RPA, the second-order polarization propagator approximation, SOPPA, the second-order polarization propagator approximation with coupled cluster singles and doubles amplitudes, SOPPA(CCSD), and the coupled cluster singles and doubles linear response function method, CCSDLR. The frequency dependence of the polarizabilities is given in terms of the dipole oscillator strength sum rules or Cauchy moments S(-4) and S(-6). Two basis sets were employed, Sadlej's medium size polarized basis set and Dunning's correlation consistent basis set of triple- quality augmented by two diffuse functions of each angular momentum (daug-cc-pVTZ). The results are compared to other theoretical results as well as to experimental values for the static polarizabilities, polarizability anisotropies, and Cauchy moments. Frequency-dependent polarizabilities and polarizability anisotropies, calculated at the CCSDLR level using the daug-cc-pVTZ basis set, are presented for five typical laser frequencies.

AB - Molecular static and dynamic polarizabilities for thirteen small molecules have been calculated using four "black box" ab initio methods, the random phase approximation, RPA, the second-order polarization propagator approximation, SOPPA, the second-order polarization propagator approximation with coupled cluster singles and doubles amplitudes, SOPPA(CCSD), and the coupled cluster singles and doubles linear response function method, CCSDLR. The frequency dependence of the polarizabilities is given in terms of the dipole oscillator strength sum rules or Cauchy moments S(-4) and S(-6). Two basis sets were employed, Sadlej's medium size polarized basis set and Dunning's correlation consistent basis set of triple- quality augmented by two diffuse functions of each angular momentum (daug-cc-pVTZ). The results are compared to other theoretical results as well as to experimental values for the static polarizabilities, polarizability anisotropies, and Cauchy moments. Frequency-dependent polarizabilities and polarizability anisotropies, calculated at the CCSDLR level using the daug-cc-pVTZ basis set, are presented for five typical laser frequencies.

U2 - 10.1021/jp980436p

DO - 10.1021/jp980436p

M3 - Journal article

SN - 1089-5639

VL - 102

SP - 5269

EP - 5274

JO - Journal of Physical Chemistry A

JF - Journal of Physical Chemistry A

IS - 27

ER -