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

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.

Keywords:

• active orbital space
• couple-cluster method

Notes

†The author is a professor in the Department of Chemistry and Biochemistry, University of Arizona. He has been there size 1987. At QTP he had worked as a postdoctoral research associate in the group of Prof. Rod Bartlett from 1983 until 1987.

Additional information

Notes on contributors

Ludwik Adamowicz†

†The author is a professor in the Department of Chemistry and Biochemistry, University of Arizona. He has been there size 1987. At QTP he had worked as a postdoctoral research associate in the group of Prof. Rod Bartlett from 1983 until 1987.