Single-Root Multireference Brillouin-Wigner Coupled-Cluster Theory. Rotational Barrier of the Ethylene Molecule

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Title:Single-Root Multireference Brillouin-Wigner Coupled-Cluster Theory. Rotational Barrier of the Ethylene Molecule
Creators:
Mášik, Jozef
Mach, Pavel
Urban, Ján
Polášek, Martin
Babinec, Peter
Hubač, Ivan
Journal or Publication Title:
Collection of Czechoslovak Chemical Communications, 63, 8, pp. 1213-1222
Uncontrolled Keywords:Single-root, <i>Ab initio</i> calculations, Multireference, State-selective, Brillouin-Wigner, Hilbert space, Coupled cluster, Quantum chemistry

Abstract

Recently developed single-root multireference Brillouin-Wigner coupled cluster (MR BWCC) theory is applied to study the rotational barrier of the ethylene molecule. The method belongs to a broad family of state-selective coupled-cluster (CC) methods and may be considered as a bridge connecting the single-reference and multireference CC theories. In a highly nondegenerate case, it becomes identical with the standard single-reference CC method while in a quasi-degenerate case gives results very close to the Hilbert space MR CC method. The method switches between the two cases in a continuous way, providing thus smooth potential energy surfaces, not plagued by intruder states. The rotation about the double bond in ethylene represents a typical two-state problem. To demonstrate abilities of our approach, we study the rotation barrier using the single-root MR BWCC theory at the CCSD level of approximation and the results are compared with other CC methods.

Title:Single-Root Multireference Brillouin-Wigner Coupled-Cluster Theory. Rotational Barrier of the Ethylene Molecule
Creators:
Mášik, Jozef
Mach, Pavel
Urban, Ján
Polášek, Martin
Babinec, Peter
Hubač, Ivan
Uncontrolled Keywords:Single-root, <i>Ab initio</i> calculations, Multireference, State-selective, Brillouin-Wigner, Hilbert space, Coupled cluster, Quantum chemistry
Divisions:Life and Chemical Sciences > Institute of Organic Chemistry and Biochemistry > Collection of Czechoslovak Chemical Communications
Journal or Publication Title:Collection of Czechoslovak Chemical Communications
Volume:63
Number:8
Page Range:pp. 1213-1222
ISSN:0010-0765
E-ISSN:1212-6950
Publisher:Institute of Organic Chemistry and Biochemistry
Related URLs:
URLURL Type
http://dx.doi.org/10.1135/cccc19981213UNSPECIFIED
ID Code:1376
Item Type:Article
Deposited On:06 Feb 2009 17:09
Last Modified:06 Feb 2009 16:09

Citation

Mášik, Jozef; Mach, Pavel; Urban, Ján; Polášek, Martin; Babinec, Peter; Hubač, Ivan (1998) Single-Root Multireference Brillouin-Wigner Coupled-Cluster Theory. Rotational Barrier of the Ethylene Molecule. Collection of Czechoslovak Chemical Communications, 63 (8). pp. 1213-1222. ISSN 0010-0765

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