Journal
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
Volume 3, Issue 6, Pages 656-675Publisher
MDPI AG
DOI: 10.3390/i3060656
Keywords
Multireference electronic structure; Coupled cluster; Electronically excited states; Automatic code generation
Funding
- NSF through the Information Technology Program
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A multireference variant of coupled cluster theory is described that applies to systems that can qualitatively be described by deleting two electrons from a closed shell determinant, for example biradicals, single bond breaking processes, or valence excited states. The theory can be generalized to arbitrary open-shell systems and takes a form that is akin to equation-of-motion coupled cluster theory, but where all wave function parameters are explicitly optimized for the state of interest. The implementation of the present methods was accomplished in an automated fashion using the recently developed Automatic Program Generator (APG). We present benchmark results for the O-2 and F-2 molecules and investigate the behaviour of a number of closely related variants within the same general framework.
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