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Delcey MG, Pedersen TB, Aquilante F, et al. Analytical gradients of the state-average complete active space self-consistent field method with density fitting. J Chem Phys. 2015;143(4):044110doi: 10.1063/1.4927228.
Delcey, M. G., Pedersen, T. B., Aquilante, F., & Lindh, R. (2015). Analytical gradients of the state-average complete active space self-consistent field method with density fitting. The Journal of chemical physics, 143(4), 044110. https://doi.org/10.1063/1.4927228
Delcey, Mickaël G, et al. "Analytical gradients of the state-average complete active space self-consistent field method with density fitting." The Journal of chemical physics vol. 143,4 (2015): 044110. doi: https://doi.org/10.1063/1.4927228
Delcey MG, Pedersen TB, Aquilante F, Lindh R. Analytical gradients of the state-average complete active space self-consistent field method with density fitting. J Chem Phys. 2015 Jul 28;143(4):044110. doi: 10.1063/1.4927228. PMID: 26233110.
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J Chem Phys. 2015 Jul 28;143(4):044110. doi: 10.1063/1.4927228.

Analytical gradients of the state-average complete active space self-consistent field method with density fitting.

The Journal of chemical physics

Mickaël G Delcey, Thomas Bondo Pedersen, Francesco Aquilante, Roland Lindh

Affiliations

  1. Department of Chemistry - Ångström, The Theoretical Chemistry Programme, Uppsala University, P.O. Box 518, 751 20 Uppsala, Sweden.
  2. Centre for Theoretical and Computational Chemistry, Department of Chemistry, University of Oslo, P.O. Box 1033 Blindern, 0315 Oslo, Norway.

PMID: 26233110 DOI: 10.1063/1.4927228

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.

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