You are here

Hybrid Correlation Energy (HyCE): An Approach Based on Separate Evaluations of Internal and External Components

TitleHybrid Correlation Energy (HyCE): An Approach Based on Separate Evaluations of Internal and External Components
Publication TypeJournal Article
Year of Publication2018
AuthorsIvanic, J, Schmidt, M
JournalJournal of Physical Chemistry A
Volume122
Pagination5223-5237
Date Published06
Type of ArticleArticle
ISBN Number1089-5639
Accession NumberWOS:000435613800016
Keywords2nd-order perturbation-theory, active spaces, chemistry, consistent-field method, coupled-cluster methods, direct configuration-interaction, electronic-structure, gaussian-basis sets, modification, molecular, multiple, physics, quantum-chemistry, size-extensive, variable occupations
Abstract

E energies followed closely those of triples-corrected CC and CEPA(0) while easily outperforming MP2 and CCSD. The success of the HyCE approach is more notable when considering that its cost is only slightly more than MP2 and significantly cheaper than the CC approaches.

DOI10.1021/acs.jpca.8b01794
Custom 1

Chemical Physics