An Aufbau Ansatz for geminal functional theory

We generalize antisymmetric geminal products to more than just one generating geminal using an Aufbau Ansatz similar to the Hartree-Fock theory. Investigation of Li − , Be, B + , LiH, Be H + , and He 2 shows a very high recovery of electron-correlation energy using this Aufbau Ansatz . The method is...

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Bibliographic Details
Published in:The Journal of chemical physics 2005-12, Vol.123 (21), p.214104-214104-6
Main Authors: Rinderspacher, B. Christopher, Schreiner, Peter R.
Format: Article
Language:English
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Summary:We generalize antisymmetric geminal products to more than just one generating geminal using an Aufbau Ansatz similar to the Hartree-Fock theory. Investigation of Li − , Be, B + , LiH, Be H + , and He 2 shows a very high recovery of electron-correlation energy using this Aufbau Ansatz . The method is inherently multideterminantal and insensitive to symmetry problems. The computational complexity is en par with configuration interaction of singles and doubles.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.2133732