The non-empirical calculation of second order molecular properties by means of effective states I. Application to the time-dependent coupled Hartree-Fock method
A method is presented for the efficient calculation of second order (multipole) properties. A complete spectrum (including the continuum) is represented by a small number of effective states. Relations with several existing techniques, such as Padé approximants and generalized Gaussian quadratures,...
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| Published in | Molecular physics Vol. 52; no. 4; pp. 923 - 937 |
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| Main Authors | , |
| Format | Journal Article |
| Language | English |
| Published |
Taylor & Francis Group
01.07.1984
|
| Online Access | Get more information |
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| Summary: | A method is presented for the efficient calculation of second order (multipole) properties. A complete spectrum (including the continuum) is represented by a small number of effective states. Relations with several existing techniques, such as Padé approximants and generalized Gaussian quadratures, are discussed. The method is applied to time-dependent Hartree-Fock calculations of dynamic multipole polarizabilities and dispersion interactions. For He, Ne, H
2
and N
2
effective spectra are presented which yield dispersion coefficients for the ten possible Van der Waals dimers within 1·2, 3·9 and 6·4 per cent of the full TDCHF C
6
, C
8
and C
10
-coefficients, respectively. These effective spectra are useful if knowledge of Van der Waals surfaces and dynamic polarizabilities is required to interpret experimental data. |
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| ISSN: | 0026-8976 1362-3028 |
| DOI: | 10.1080/00268978400101661 |