Efficient and Flexible Computation of Many-Electron Wave Function Overlaps

A new algorithm for the computation of the overlap between many-electron wave functions is described. This algorithm allows for the extensive use of recurring intermediates and thus provides high computational efficiency. Because of the general formalism employed, overlaps can be computed for varyin...

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Bibliographic Details

Published in:	Journal of chemical theory and computation Vol. 12; no. 3; pp. 1207 - 1219
Main Authors:	Plasser, Felix, Ruckenbauer, Matthias, Mai, Sebastian, Oppel, Markus, Marquetand, Philipp, González, Leticia
Format:	Journal Article
Language:	English
Published:	United States American Chemical Society 08.03.2016
ISSN:	1549-9618, 1549-9626
Online Access:	Get full text
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