Extension of renormalized coupled-cluster methods including triple excitations to excited electronic states of open-shell molecules

被引：111

作者：

Wloch, M

Gour, JR

Kowalski, K

Piecuch, P ^{[1
]}

机构：

[1] Michigan State Univ, Dept Chem, E Lansing, MI 48824 USA

[2] Michigan State Univ, Dept Phys & Astron, E Lansing, MI 48824 USA

来源：

JOURNAL OF CHEMICAL PHYSICS | 2005年 / 122卷 / 21期

基金：

美国国家科学基金会;

关键词：

D O I：

10.1063/1.1924596

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：

The general-purpose open-shell implementation of the completely renormalized equation-of-motion coupled-cluster approach with singles, doubles, and noniterative triples [CR-EOMCCSD(T)] is reported. Benchmark calculations for the low-lying doublet and quartet states of the CH radical show that the CR-EOMCCSD(T) method is capable of providing a highly accurate description of ground and excited states of open-shell molecules. This includes states with strong double excitation character, for which the conventional EOMCCSD approach fails. (c) 2005 American Institute of Physics.

引用

页数：15

共 50 条

[31] THE COUPLED-CLUSTER SINGLE, DOUBLE, AND TRIPLE EXCITATION MODEL FOR OPEN-SHELL SINGLE REFERENCE FUNCTIONS
WATTS, JD
BARTLETT, RJ
JOURNAL OF CHEMICAL PHYSICS, 1990, 93 (08) : 6104 - 6105
[32] Recent developments in open-shell coupled-cluster theory.
Crawford, TD
Schaefer, HF
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 1997, 213 : 195 - PHYS
[33] Accurate characterization of reaction pathways relevant to combustion and electronic excitations in radicals and biradicals via renormalized and active-space coupled-cluster theories, their merger, and open-shell extensions
Piecuch, Piotr
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2013, 245
[34] PHYS 124-Breaking bonds of open-shell species with the restricted open-shell size extensive left eigenstate completely renormalized coupled-cluster method
Ge, Yingbin
Gordon, Mark S.
Piecuch, Piotr
Wloch, Marta
Gour, Jeffrey R.
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2008, 235
[35] Reference dependence of the two-determinant coupled-cluster method for triplet and open-shell singlet states of biradical molecules
Lutz, Jesse J.
Nooijen, Marcel
Perera, Ajith
Bartlett, Rodney J.
JOURNAL OF CHEMICAL PHYSICS, 2018, 148 (16)
[36] VALENCE-SPECIFIC OPEN-SHELL COUPLED-CLUSTER APPROACH USING A COMMON VACUUM - AN APPLICATION TO DOUBLET ELECTRONIC STATES
MUKHERJEE, D
ZAITSEVSKII, A
CHEMICAL PHYSICS LETTERS, 1995, 233 (5-6) : 605 - 610
[37] A coupled-cluster analysis of the electronic excited states in aminobenzonitriles
Parusel, ABJ
Köhler, G
Nooijen, H
JOURNAL OF PHYSICAL CHEMISTRY A, 1999, 103 (20) : 4056 - 4064
[38] PHYS 599-Active-space equation-of-motion coupled-cluster methods for ground and excited states of radicals and other open-shell species
Gour, Jeffrey R.
Piecuch, Piotr
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2008, 235
[39] Noniterative coupled-cluster methods for bond breaking, diradicals, and excited electronic states
Piecuch, P
Wloch, M
Gour, JR
Kowalski, K
Kinal, A
Lodriguito, M
McGuire, MJ
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2005, 230 : U2773 - U2774
[40] Equation-of-motion coupled-cluster methods for open-shell and electronically excited species: The Hitchhiker's guide to Fock space
Krylov, Anna I.
ANNUAL REVIEW OF PHYSICAL CHEMISTRY, 2008, 59 : 433 - 462

← 1 2 3 4 5 →