COUPLED CLUSTER RESPONSE FUNCTIONS

被引：1015

作者：

KOCH, H

JORGENSEN, P

机构：

[1] Department of Chemistry, Aarhus University

来源：

JOURNAL OF CHEMICAL PHYSICS | 1990年 / 93卷 / 05期

关键词：

D O I：

10.1063/1.458814

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 linear and quadratic response functions have been determined for a coupled cluster reference state. From the response functions, computationally tractable expressions have been derived for excitation energies, first- and second-order matrix transition elements, transition matrix elements between excited states, and second- and third-order frequency-dependent molecular properties. © 1990 American Institute of Physics.

引用

收藏

页码：3333 / 3344

页数：12

相关论文

共 26 条

[1] MBPT AND COUPLED CLUSTER CALCULATION ON THE NEON ATOM WITH NUMERICAL ORBITALS [J].

ADAMOWICZ, L ;

BARTLETT, RJ .

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1987, 31 (01) :173-177

[2] EXTENDED COUPLED-CLUSTER METHOD .2. EXCITED-STATES AND GENERALIZED RANDOM-PHASE APPROXIMATION [J].

ARPONEN, JS ;

BISHOP, RF ;

PAJANNE, E .

PHYSICAL REVIEW A, 1987, 36 (06) :2539-2549

[3] EXTENDED COUPLED-CLUSTER METHOD .1. GENERALIZED COHERENT BOSONIZATION AS A MAPPING OF QUANTUM-THEORY INTO CLASSICAL HAMILTONIAN-MECHANICS [J].

ARPONEN, JS ;

BISHOP, RF ;

PAJANNE, E .

PHYSICAL REVIEW A, 1987, 36 (06) :2519-2538

[4]

BARTLETT RJ, 1989, J PHYS CHEM-US, V93, P169

[5]

Cizek J., 1971, International Journal of Quantum Chemistry, V5, P359, DOI 10.1002/qua.560050402

[6]

CIZEK J, 1966, J CHEM PHYS, V45

[7] SHORT-RANGE CORRELATIONS IN NUCLEAR WAVE FUNCTIONS [J].

COESTER, F ;

KUMMEL, H .

NUCLEAR PHYSICS, 1960, 17 (03) :477-485

[8] BOUND STATES OF A MANY-PARTICLE SYSTEM [J].

COESTER, F .

NUCLEAR PHYSICS, 1958, 7 (04) :421-424

[9] SOME ASPECTS OF THE TIME-DEPENDENT COUPLED-CLUSTER APPROACH TO DYNAMIC-RESPONSE FUNCTIONS [J].

DALGAARD, E ;

MONKHORST, HJ .

PHYSICAL REVIEW A, 1983, 28 (03) :1217-1222

[10] ANALYTIC ENERGY GRADIENTS FOR GENERAL COUPLED-CLUSTER METHODS AND 4TH-ORDER MANY-BODY PERTURBATION-THEORY [J].

FITZGERALD, G ;

HARRISON, RJ ;

BARTLETT, RJ .

JOURNAL OF CHEMICAL PHYSICS, 1986, 85 (09) :5143-5150