Additional global internal contraction in variations of multireference equation of motion coupled cluster theory

被引：36

作者：

Demel, Ondrej ^{[1
]}

Datta, Dipayan ^{[2
]}

Nooijen, Marcel ^{[3
]}

机构：

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

[2] Johannes Gutenberg Univ Mainz, Inst Phys Chem, D-55099 Mainz, Germany

[3] Univ Waterloo, Dept Chem, Waterloo, ON N2L 3G1, Canada

来源：

JOURNAL OF CHEMICAL PHYSICS | 2013年 / 138卷 / 13期

基金：

加拿大自然科学与工程研究理事会;

关键词：

CONFIGURATION-INTERACTION CALCULATIONS; SIZE-EXTENSIVE MODIFICATION; SINGLE-REFERENCE FORMALISM; EXCITED ELECTRONIC STATES; SYMMETRY-ADAPTED-CLUSTER; OPEN-SHELL SYSTEMS; PERTURBATION-THEORY; WAVE-FUNCTION; EXCITATION-ENERGIES; RESPONSE FUNCTIONS;

D O I：

10.1063/1.4796523

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：

Extensions of multireference equation of motion coupled cluster theory (MR-EOMCC) [D. Datta and M. Nooijen, J. Chem. Phys. 137, 204107 (2012)] are presented that include additional correlation effects into the global, internally contracted similarity transformation, induced by the cluster operators. As a result the final uncontracted diagonalization space can be more compact than in the parent MR-EOMCC approach. A wide range of applications, including transition metal atomic excitation spectra, a large set of valence excited states of organic compounds, and potential energy surfaces of ground and excited states of butadiene, is presented to benchmark the applicability of the parent MR-EOMCC methodology and its new variations. (C) 2013 American Institute of Physics. [http://dx.doi.org/10.1063/1.4796523]

引用

页数：23

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