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Analytical gradients of the second-order Møller–Plesset energy using Cholesky decompositions
Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Kemiska sektionen, Institutionen för kemi - Ångström, Teoretisk kemi.
Vise andre og tillknytning
2014 (engelsk)Inngår i: International Journal of Quantum Chemistry, ISSN 0020-7608, E-ISSN 1097-461X, Vol. 114, nr 5, s. 321-327Artikkel i tidsskrift (Fagfellevurdert) Published
Abstract [en]

An algorithm for computing analytical gradients of the second-order Møller–Plesset (MP2) energy using density fitting (DF) is presented. The algorithm assumes that the underlying canonical Hartree–Fock reference is obtained with the same auxiliary basis set, which we obtain by Cholesky decomposition (CD) of atomic electron repulsion integrals. CD is also used for the negative semidefinite MP2 amplitude matrix. Test calculations on the weakly interacting dimers of the S22 test set (Jurečka et al., Phys. Chem. Chem. Phys. 2006, 8, 1985) show that the geometry errors due to the auxiliary basis set are negligible. With double-zeta basis sets, the error due to the DF approximation in intermolecular bond lengths is better than 0.1 pm. The computational time is typically reduced by a factor of 6–7.

sted, utgiver, år, opplag, sider
2014. Vol. 114, nr 5, s. 321-327
Emneord [en]
Cholesky decomposition, density fitting, MP2, analytic gradients
HSV kategori
Identifikatorer
URN: urn:nbn:se:uu:diva-210533DOI: 10.1002/qua.24563ISI: 000329794400003OAI: oai:DiVA.org:uu-210533DiVA, id: diva2:663020
Tilgjengelig fra: 2013-11-08 Laget: 2013-11-08 Sist oppdatert: 2017-12-06bibliografisk kontrollert

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