A Local Pair Natural Orbital-Based Multireference Mukherjee’s Coupled Cluster Method

0445764 - ÚFCH JH 2016 RIV US eng J - Journal Article
Demel, Ondřej - Pittner, Jiří - Neese, F.
A Local Pair Natural Orbital-Based Multireference Mukherjee’s Coupled Cluster Method.
Journal of Chemical Theory and Computation. Roč. 11, č. 7 (2015), s. 3104-3114. ISSN 1549-9618. E-ISSN 1549-9626
R&D Projects: GA ČR GAP208/11/2222; GA ČR(CZ) GJ15-00058Y
Institutional support: RVO:61388955
Keywords : ELECTRON CORRELATION METHODS * BRILLOUIN-WIGNER * CONFIGURATION-INTERACTION
OECD category: Physical chemistry
Impact factor: 5.301, year: 2015
Method of publishing: Limited access

This paper reports the development of a local variant of Mukherjee’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 β-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 our implementation of LPNO-MkCCSD in the ORCA program allows calculation of the β-carotene molecule (96 atoms and 1984 basis functions) on a single CPU core.
Permanent Link: http://hdl.handle.net/11104/0247818