GronOR: Massively parallel and GPU-accelerated non-orthogonal configuration interaction for large molecular systems

GronOR is a program package for non-orthogonal configuration interaction calculations for an electronic wave function built in terms of anti-symmetrized products of multi-configuration molecular fragment wave functions. The two-electron integrals that have to be processed may be expressed in terms o...

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Bibliographic Details

Published in:	The Journal of chemical physics Vol. 152; no. 6; p. 064111
Main Authors:	Straatsma, T P, Broer, R, Faraji, S, Havenith, R W A, Suarez, L E Aguilar, Kathir, R K, Wibowo, M, de Graaf, C
Format:	Journal Article
Language:	English
Published:	United States 14.02.2020
ISSN:	1089-7690, 1089-7690
Online Access:	Get more information
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