SPIN ADAPTED RESTRICTED OPEN-SHELL COUPLED CLUSTER THEORY - LINEAR VERSION

被引：40

作者：

NEOGRADY, P ^{[1
]}

URBAN, M ^{[1
]}

HUBAC, I ^{[1
]}

机构：

[1] COMENIUS UNIV, FAC MATH & PHYS, DEPT BIOPHYS & CHEM PHYS, CS-84215 BRATISLAVA, CZECHOSLOVAKIA

来源：

JOURNAL OF CHEMICAL PHYSICS | 1992年 / 97卷 / 07期

关键词：

D O I：

10.1063/1.463828

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：

We describe the linear version of the spin adapted coupled cluster theory with all single and double excitations for open shell systems in restricted Hartree-Fock formalism. The method is based on the partitioning of the Hamiltonian developed by Hubac and Carsky [I. Hubac and P. Carsky, Phys. Rev. A 22, 2392 (1980)] in restricted Roothaan open shell formalism. Correlation energy of some simple molecular systems is calculated.

引用

页码：5074 / 5080

页数：7

共 50 条

[41] Restricted density functional theory of linear time-dependent properties in open-shell molecules
Rinkevicius, Z
Tunell, I
Salek, P
Vahtras, O
Ågren, H
JOURNAL OF CHEMICAL PHYSICS, 2003, 119 (01): : 34 - 46
[42] EFFICIENT OPEN-SHELL COUPLED-CLUSTER AND PERTURBATION THEORIES
LEE, TJ
JAYATILAKA, D
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 1993, 205 : 210 - PHYS
[43] RELATIVISTIC COUPLED-CLUSTER CALCULATIONS FOR OPEN-SHELL ATOMS
ILYABAEV, E
KALDOR, U
PHYSICAL REVIEW A, 1993, 47 (01): : 137 - 142
[44] 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
[45] Shell-model coupled-cluster method for open-shell nuclei
Sun, Z. H.
Morris, T. D.
Hagen, G.
Jansen, G. R.
Papenbrock, T.
PHYSICAL REVIEW C, 2018, 98 (05)
[46] Spin-restricted density functional approach to the open-shell problem
Filatov, M
Shaik, S
CHEMICAL PHYSICS LETTERS, 1998, 288 (5-6) : 689 - 697
[47] Development of spin-dependent relativistic open-shell Hartree-Fock theory with time-reversal symmetry (II): The restricted open-shell approach
Nakano, Masahiko
Nakamura, Ryota
Seino, Junji
Nakai, Hiromi
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2017, 117 (10)
[48] ON THE CONNECTIVITY CRITERIA IN THE OPEN-SHELL COUPLED-CLUSTER THEORY FOR GENERAL-MODEL SPACES
LINDGREN, I
MUKHERJEE, D
PHYSICS REPORTS-REVIEW SECTION OF PHYSICS LETTERS, 1987, 151 (02): : 93 - 127
[49] A multireference coupled cluster theory based on quantum electrodynamics: Physical aspects of open-shell treatment
Datta, Sambhu N.
COMPUTATIONAL AND THEORETICAL CHEMISTRY, 2020, 1180
[50] GRADIENT THEORY APPLIED TO RESTRICTED (OPEN-SHELL) MOLLER-PLESSET THEORY
TOZER, DJ
ANDREWS, JS
AMOS, RD
HANDY, NC
CHEMICAL PHYSICS LETTERS, 1992, 199 (3-4) : 229 - 236

← 1 2 3 4 5 →