Multireference state-specific Mukherjee's coupled cluster method with noniterative triexcitations using uncoupled approximation

被引：44

作者：

Bhaskaran-Nair, Kiran ^{[1
]}

Demel, Ondrej ^{[1
]}

Smydke, Jan ^{[1
]}

Pittner, Jiri ^{[1
]}

机构：

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

来源：

JOURNAL OF CHEMICAL PHYSICS | 2011年 / 134卷 / 15期

关键词：

SCHRODINGER PERTURBATION-THEORY; SINGLET-TRIPLET SEPARATION; LOW-LYING TRIPLET; BRILLOUIN-WIGNER; HILBERT-SPACE; GROUND-STATE; SIZE-EXTENSIVITY; CONFIGURATION-INTERACTION; TETRAMETHYLENEETHANE TME; ENERGY CORRECTIONS;

D O I：

10.1063/1.3573373

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：

A new version of the multireference Mukherjee's coupled cluster method with perturbative triexcitations has been formulated, which is based on the uncoupled approximation applied to the triples equation. In contrast to the method developed by Evangelista et al. [J. Chem. Phys. 132, 074107 (2010)], the proposed approach does not require to solve the equation for T-3 amplitudes iteratively, yet yields results of essentially the same quality. The method, abbreviated as MR MkCCSD(Tu), has been implemented in the ACES II program package and its assessment has been performed on the BeH2 model and on the tetramethyleneethane molecule. (C) 2011 American Institute of Physics. [doi:10.1063/1.3573373]

引用

页数：11

共 103 条

[81] Coupled-cluster methods with internal and semi-internal triply and quadruply excited clusters:: CCSDt and CCSDtq approaches [J].

Piecuch, P ;

Kucharski, SA ;

Bartlett, RJ .

JOURNAL OF CHEMICAL PHYSICS, 1999, 110 (13) :6103-6122

[82] Towards the multireference Brillouin-Wigner coupled-clusters method with iterative connected triples:: MR BWCCSDT-α approximation -: art. no. 181101 [J].

Pittner, J ;

Demel, O .

JOURNAL OF CHEMICAL PHYSICS, 2005, 122 (18)

[83] The performance of the multireference Brillouin-Wigner coupled cluster singles and doubles method on the insertion of Be into H2 [J].

Pittner, J ;

Gonzalez, HV ;

Gdanitz, RJ ;

Cársky, P .

CHEMICAL PHYSICS LETTERS, 2004, 386 (1-3) :211-215

[84] Continuous transition between Brillouin-Wigner and Rayleigh-Schrodinger perturbation theory, generalized Bloch equation, and Hilbert space multireference coupled cluster [J].

Pittner, J .

JOURNAL OF CHEMICAL PHYSICS, 2003, 118 (24) :10876-10889

[85] State-specific Brillouin-Wigner multireference coupled cluster study of the singlet-triplet separation in the tetramethyleneethane diradical [J].

Pittner, J ;

Nachtigall, P ;

Cársky, P ;

Hubac, I .

JOURNAL OF PHYSICAL CHEMISTRY A, 2001, 105 (08) :1354-1356

[86] State-specific Brillouin-Wigner multireference coupled cluster study of the F2 molecule:: assessment of the a posteriori size-extensivity correction [J].

Pittner, J ;

Smydke, J ;

Cársky, P ;

Hubac, I .

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 2001, 547 :239-244

[87] Assessment of the single-root multireference Brillouin-Wigner coupled-cluster method:: Test calculations on CH2, SiH2, and twisted ethylene [J].

Pittner, J ;

Nachtigall, P ;

Cársky, P ;

Másik, J ;

Hubac, I .

JOURNAL OF CHEMICAL PHYSICS, 1999, 110 (21) :10275-10282

[88] Four- and 8-reference state-specific Brillouin-Wigner coupled-cluster method:: Study of the singlet oxygen [J].

Pittner, J ;

Cársky, P ;

Hubac, I .

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2002, 90 (03) :1031-1037

[89]

PITTNER J, 2002, INT J MOL SCI, V2, P281

[90] Analytic gradient for the multireference Brillouin-Wigner coupled cluster method and for the state-universal multireference coupled cluster method [J].

Pittner, Jiri ;

Smydke, Jan .

JOURNAL OF CHEMICAL PHYSICS, 2007, 127 (11)

← 2 3 4 5 6 7 8 9 10 11 →