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Analytical gradients of Hartree-Fock exchange with density fitting approximations
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Theoretical Chemistry.ORCID iD: 0000-0001-7567-8295
2013 (English)In: Journal of Chemical Theory and Computation, ISSN 1549-9618, E-ISSN 1549-9626, Vol. 9, no 1, 204-212 p.Article in journal (Refereed) Published
Abstract [en]

We extend the local exchange (LK) algorithm [Aquilante, F.; Pedersen, T. B.; Lindh, R. J. Chem. Phys.2007, 126, 194106] to the calculation of analytical gradients with density fitting. We discuss the features of the screening procedure and demonstrate the possible advantages of using this formulation, which is easily interfaced to a standard integral-direct gradient code. With auxiliary basis sets obtained from Cholesky decomposition of atomic or molecular integral blocks with a decomposition threshold of 10-4Eh, typical errors due to the density fitting in bond lengths, bond angles, and dihedral angles are 0.1 pm, 0.1°, and 0.5°, respectively. The overall speedup of geometry optimizations is about 1 order of magnitude for atomic natural-orbital-type basis sets but much less pronounced for correlation-consistent basis sets.

Place, publisher, year, edition, pages
2013. Vol. 9, no 1, 204-212 p.
National Category
Theoretical Chemistry
URN: urn:nbn:se:uu:diva-187148DOI: 10.1021/ct200836xISI: 000313378700024OAI: oai:DiVA.org:uu-187148DiVA: diva2:573827
Available from: 2012-12-03 Created: 2012-12-03 Last updated: 2015-01-08Bibliographically approved

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Publisher's full texthttp://pubs.acs.org/doi/abs/10.1021/ct200836x

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