MOLECULAR APPLICATIONS OF MULTIREFERENCE COUPLED-CLUSTER METHODS USING AN INCOMPLETE MODEL SPACE - DIRECT CALCULATION OF EXCITATION-ENERGIES

被引：246

作者：

PAL, S ^{[1
]}

RITTBY, M ^{[1
]}

BARTLETT, RJ ^{[1
]}

SINHA, D ^{[1
]}

MUKHERJEE, D ^{[1
]}

机构：

[1] INDIAN ASSOC CULTIVAT SCI, DEPT PHYS CHEM, THEORY GRP, CALCUTTA 700032, W BENGAL, INDIA

来源：

JOURNAL OF CHEMICAL PHYSICS | 1988年 / 88卷 / 07期

关键词：

D O I：

10.1063/1.453795

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：

引用

页码：4357 / 4366

页数：10

共 50 条

[41] INTRUDER STATES AND INCOMPLETE MODEL SPACES IN MULTIREFERENCE COUPLED-CLUSTER THEORY - THE 2P2 STATES OF BE
KALDOR, U
PHYSICAL REVIEW A, 1988, 38 (12) : 6013 - 6016
[42] Model space incompleteness in multireference state-universal and state-selective coupled-cluster theories
Li, Xiangzhu
Paldus, Josef
CHEMICAL PHYSICS LETTERS, 2010, 496 (1-3) : 183 - 187
[43] THE MULTIREFERENCE HILBERT-SPACE COUPLED-CLUSTER STUDY OF THE LI2 MOLECULE - APPLICATION IN A COMPLETE MODEL SPACE
BALKOVA, A
KUCHARSKI, SA
BARTLETT, RJ
CHEMICAL PHYSICS LETTERS, 1991, 182 (05) : 511 - 518
[44] Energies and dipole moments of excited states of ozone and ozone radical cation using Fock space multireference coupled-cluster analytical response approach
Devarajan, A
Hirao, K
Pal, S
COLLECTION OF CZECHOSLOVAK CHEMICAL COMMUNICATIONS, 2003, 68 (01) : 47 - 60
[45] A COMPARATIVE-STUDY OF CORE-EXTENSIVE AND CORE VALENCE-EXTENSIVE COUPLED-CLUSTER THEORIES FOR ENERGY DIFFERENCES - EXCITATION-ENERGIES
MUKHOPADHYAY, SK
CHAUDHURI, R
MUKHOPADHYAY, D
MUKHERJEE, D
CHEMICAL PHYSICS LETTERS, 1990, 173 (2-3) : 181 - 186
[46] A DRESSING FOR THE MATRIX-ELEMENTS OF THE SINGLES AND DOUBLES EQUATION-OF-MOTION COUPLED-CLUSTER METHOD THAT RECOVERS ADDITIVE SEPARABILITY OF EXCITATION-ENERGIES
MEISSNER, L
BARTLETT, RJ
JOURNAL OF CHEMICAL PHYSICS, 1995, 102 (19): : 7490 - 7498
[47] DIRECT CALCULATION OF EXCITATION-ENERGIES OF CLOSED-SHELL SYSTEMS USING GREEN-FUNCTION TECHNIQUE
CIZEK, J
PALDUS, J
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1972, (06) : 435 - 438
[48] Dealing with strong electron correlations in quantum chemistry via renormalized, active-space, and multireference coupled-cluster methods
Piecuch, Piotr
Gour, Jeffrey R.
Li, Wei
Wloch, Marta
Kowalski, Karol
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2009, 238
[49] Dipole moments of adiabatic excited states using the Fock space multireference coupled-cluster analytic response approach
Ajitha, D
Pal, S
JOURNAL OF CHEMICAL PHYSICS, 2001, 114 (08): : 3380 - 3384
[50] Open-shell coupled-cluster theory for a general incomplete model space using eigenvalue-independent partitioning
Mitra, A
Sinha, D
Mahapatra, US
CHEMICAL PHYSICS LETTERS, 1996, 261 (03) : 363 - 368

← 1 2 3 4 5 →