Analytical gradients of the state-average complete active space self-consistent field method with density fitting
2015 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 143, no 4, 044110Article in journal (Refereed) Published
An efficient implementation of the state-averaged complete active space self-consistent field (SA-CASSCF) gradients employing density fitting (DF) is presented. The DF allows a reduction both in scaling and prefactors of the different steps involved. The performance of the algorithm is demonstrated on a set of molecules ranging up to an iron-Heme b complex which with its 79 atoms and 811 basis functions is to our knowledge the largest SA-CASSCF gradient computed. For smaller systems where the conventional code could still be used as a reference, both the linear response calculation and the gradient formation showed a clear timing reduction and the overall cost of a geometry optimization is typically reduced by more than one order of magnitude while the accuracy loss is negligible.
Place, publisher, year, edition, pages
2015. Vol. 143, no 4, 044110
Research subject Chemistry with specialization in Quantum Chemistry
IdentifiersURN: urn:nbn:se:uu:diva-243572DOI: 10.1063/1.4927228ISI: 000358929100016PubMedID: 26233110OAI: oai:DiVA.org:uu-243572DiVA: diva2:787590
FunderSwedish Research CouncileSSENCE - An eScience Collaboration