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Effective procedure for energy optimizing antisymmetrized geminal power states

J. Chem. Phys. 117, 5135 (2002); doi:10.1063/1.1499723

Issue Date: 15 September 2002

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B. Weiner
Department of Physics, Pennsylvania State University, DuBois, Pennsylvania 15801

J. V. Ortiz
Department of Chemistry, Kansas State University, Manhattan, Kansas 66506-3701
A procedure for energy optimizing an antisymmetrized geminal power state, which contains a description of correlation effects in an unbiased fashion, is presented. This procedure overcomes difficulties and shortcomings of past optimization procedures for antisymmetrized geminal power states. It is shown that the computational cost scales as r5, where r is the size of the spin orbital atomic basis set, which is superior to the scaling costs of multiexcited complete active space self-consistent field calculations, but unlike such calculations their is no preselection of configurations or excitation level. The variational parameters are the geminal coefficients with respect to a fixed atomic orbital basis, which allows one to classify these variables into chemically significant and non significant ones according to their magnitudes and thus reduce size of calculations. ©2002 American Institute of Physics.
History: Received 9 May 2002; accepted 20 June 2002
Permalink: http://link.aip.org/link/?JCPSA6/117/5135/1
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KEYWORDS and PACS

Keywords
PACS
  • 31.15.Ne
    Electronic structure of atoms and molecules: theory Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations) Self-consistent-field methods
  • 31.15.Pf
    Electronic structure of atoms and molecules: theory Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations) Variational techniques
  • YEAR: 2002

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PUBLICATION DATA

ISSN:
0021-9606 (print)   1089-7690 (online)
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