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Author Delcey, Mickaël G. ♦ Pedersen, Thomas Bondo ♦ Aquilante, Francesco ♦ Lindh, Roland
Source United States Department of Energy Office of Scientific and Technical Information
Content type Text
Language English
Subject Keyword INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY ♦ ALGORITHMS ♦ ATOMS ♦ DENSITY ♦ HEME ♦ IMPLEMENTATION ♦ IRON ♦ LOSSES ♦ MOLECULES ♦ OPTIMIZATION ♦ PERFORMANCE ♦ REDUCTION ♦ SELF-CONSISTENT FIELD ♦ SPACE
Abstract 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.
ISSN 00219606
Educational Use Research
Learning Resource Type Article
Publisher Date 2015-07-28
Publisher Place United States
Journal Journal of Chemical Physics
Volume Number 143
Issue Number 4


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