The role of orbital transformations in coupled-pair functionals

Kollmar C, Heßelmann A (2010)

Publication Type: Journal article

Publication year: 2010

Journal

Theoretical Chemistry Accounts Springer Verlag (Germany)

Book Volume: 127

Pages Range: 311-325

Journal Issue: 4

DOI: 10.1007/s00214-009-0719-5

Abstract

The replacement of single excitations by orbital transformations in coupled-pair functionals derived from a single double configuration interaction approach is discussed. It is demonstrated that this modification leads to considerably improved density matrices and better agreement with results from coupled cluster singles doubles calculations taken as a reference. A comparison between the variationally optimized orbitals and the Brueckner orbitals shows that these two sets of orbitals are different.

Authors with CRIS profile

Andreas Heßelmann Lehrstuhl für Theoretische Chemie

Additional Organisation(s)

Exzellenz-Cluster Engineering of Advanced Materials (EAM)

Involved external institutions

Rheinische Friedrich-Wilhelms-Universität Bonn DE Germany (DE)

How to cite

APA:

Kollmar, C., & Heßelmann, A. (2010). The role of orbital transformations in coupled-pair functionals. Theoretical Chemistry Accounts, 127(4), 311-325. https://doi.org/10.1007/s00214-009-0719-5

MLA:

Kollmar, Christian, and Andreas Heßelmann. "The role of orbital transformations in coupled-pair functionals." Theoretical Chemistry Accounts 127.4 (2010): 311-325.

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