Orbital-Optimized Distinguishable Cluster Theory with Explicit Correlation

A combination of orbital-optimized methods with explicit correlation is discussed for the example of the orbital-optimized distinguishable cluster approach. It is shown that the perturbative approach is applicable even in strongly correlated situations, and it is important in these cases to use Lagr...

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Bibliographic Details
Published inJournal of chemical theory and computation Vol. 15; no. 1; pp. 13 - 17
Main Authors Kats, Daniel, Tew, David P
Format Journal Article
LanguageEnglish
Published United States American Chemical Society 08.01.2019
Subjects
Amplitudes
Clusters
Correlation
Lagrange multiplier
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Summary:A combination of orbital-optimized methods with explicit correlation is discussed for the example of the orbital-optimized distinguishable cluster approach. It is shown that the perturbative approach is applicable even in strongly correlated situations, and it is important in these cases to use Lagrange multipliers together with the amplitudes. The partial amplitude relaxation can be applied to relax the amplitudes and makes absolute energies closer to complete basis set results.
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ISSN:1549-9618
1549-9626
DOI:10.1021/acs.jctc.8b01047