Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 143, Issue 4, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.4927228
Keywords
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Funding
- Research Council of Norway through a Centre of Excellence Grant [179568/V30]
- Swedish Research Council
- eSSENCE program
- Italian Ministry of Education and Research (MIUR) [RBFR1248UI]
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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. (C) 2015 AIP Publishing LLC.
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