Optimized virtual orbital space (OVOS) in coupled-cluster calculations

Ludwik Adamowicz

doi:10.1080/00268976.2010.520752

Optimized virtual orbital space (OVOS) in coupled-cluster calculations

Ludwik Adamowicz

Research output: Contribution to journal › Article › peer-review

18 Scopus citations

Abstract

The optimized virtual orbital space (OVOS) method is described from the perspective of several developments that have occurred since the method was originally introduced 25 years ago during the author's postdoctoral stay in the research group of Rod Bartlett. We describe the OVOS approach in the context of the restricted Hartree-Fock (RHF), unrestricted HF (UHF), and multi-configuration self-consistent field (MCSCF) methods used to generate the reference zero-order wave function for the OVOS calculations.

Original language	English (US)
Pages (from-to)	3105-3112
Number of pages	8
Journal	Molecular Physics
Volume	108
Issue number	21-23
DOIs	https://doi.org/10.1080/00268976.2010.520752
State	Published - Nov 10 2010

Keywords

active orbital space
couple-cluster method

ASJC Scopus subject areas

Biophysics
Molecular Biology
Condensed Matter Physics
Physical and Theoretical Chemistry

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10.1080/00268976.2010.520752

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KW - couple-cluster method

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Optimized virtual orbital space (OVOS) in coupled-cluster calculations

Abstract

Keywords

ASJC Scopus subject areas

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