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

被引：63

作者：

Demel, Ondrej ^{[1
]}

Pittner, Jiri ^{[1
]}

Neese, Frank ^{[2
]}

机构：

[1] Acad Sci Czech Republ, J Heyrovsky Inst Phys Chem, Vvi, CR-18223 Prague 8, Czech Republic

[2] Max Planck Inst Chem Energy Convers, D-45470 Mulheim, Germany

来源：

JOURNAL OF CHEMICAL THEORY AND COMPUTATION | 2015年 / 11卷 / 07期

关键词：

ELECTRON CORRELATION METHODS; BRILLOUIN-WIGNER; PNO-CI; CONFIGURATION-INTERACTION; CONTINUOUS TRANSITION; PERTURBATION-THEORY; MOLECULAR-SYSTEMS; AB-INITIO; CEPA; SIZE;

D O I：

10.1021/acs.jctc.5b00334

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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.

引用

页码：3104 / 3114

页数：11

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