Superior performance of Mukherjee's state-specific multi-reference coupled-cluster theory at the singles and doubles truncation scheme with localized active orbitals

Article ID	Journal	Published Year	Pages	File Type
5374566	Chemical Physics	2012	7 Pages	PDF

Abstract

âº Mukherjee's state-specific multi-reference coupled-cluster theory is studied. âº Superior performance if localized active orbitals are used. âº Significant improvement both in terms of absolute and non-parallelity errors. âº Using localized orbitals it is an accurate theory for potential energy surfaces.

Keywords

Localized orbitals State-specific Coupled-cluster Multi-reference

Related Topics

Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry

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Superior performance of Mukherjee's state-specific multi-reference coupled-cluster theory at the singles and doubles truncation scheme with localized active orbitals

Authors

Sanghamitra Das, Mihály Kállay, Debashis Mukherjee,