Separated-pair approximation and separated-pair pair-density functional theory
Author:
Affiliation:
1. Department of Chemistry
2. Chemical Theory Center
3. Supercomputing Institute
4. University of Minnesota
5. Minneapolis
Abstract
Here we present the separated-pair approximation for wave function theory and show that it performs almost as well as the more demanding complete active space approximation. We show that the combination of an SP wave function with an on-top density functional yields comparable accuracy to CASPT2 at a small fraction of the cost.
Funder
Division of Chemistry
Publisher
Royal Society of Chemistry (RSC)
Subject
General Chemistry
Link
http://pubs.rsc.org/en/content/articlepdf/2016/SC/C5SC03321G
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