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          Institute: MPI für bioanorganische Chemie     Collection: MPI für bioanorganische Chemie     Display Documents

ID: 712816.0, MPI für bioanorganische Chemie / MPI für bioanorganische Chemie
A Local Pair Natural Orbital-Based Multireference Mukherjee's Coupled Cluster Method
Authors:Demel, Ondrej; Pittner, Jiri; Neese, Frank
Date of Publication (YYYY-MM-DD):2015
Title of Journal:Journal of Chemical Theory and Computation
Journal Abbrev.:J. Chem. Theory Comput.
Issue / Number:7
Start Page:3104
End Page:3114
Review Status:Internal review
Audience:Experts Only
Abstract / Description:This paper reports the development of a local variant ofMukherjee's state-specific multireference coupled cluster method based on the pair natural orbital approach (LPNO-MkCC). The current implementation is restricted to single and double excitations. The performance of the LPNO-MkCCSD method was tested- On calculations of naphthyne isomers, tetramethyleneethane, and beta-carotene molecules. The results show that 99:7-99.8% of correlation energy was recovered with respect to the MkCC method based on canonical orbitals. Moreover, the errors of relative energies between different isomers or along a potential energy curve (with respect to the canonical method) are below 0.4 kcal/mol, safely within the chemical accuracy. The computational efficiency of 100 our implementation of LPNO-MkCCSD in the rORCA program allows calculation of the beta-carotene molecule (96 atoms and 1984 basis functions) on a single CPU core.
Comment of the Author/Creator:Date: 2015, JUL 2015
External Publication Status:published
Document Type:Article
Version Comment:Automatic journal name synchronization
Communicated by:N. N.
Affiliations:MPI für bioanorganische Chemie
External Affiliations:[Demel,O.; Pittner,J.] Acad.Sci.Czech.Republic, J.Heyrovsky Inst.Phys.Chem, Vvi, CR-18223 Prague 8, Czech Republic.
Identifiers:ISI:000358104800021 [ID No:1]
ISSN:1549-9618 [ID No:2]
DOI:10.1021/acs.jctc.5b00334 [ID No:3]
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