Time-dependent multireference coupled-cluster-based response approach for evaluating dynamic properties

被引:27
作者
Ajitha, D
Pal, S
机构
[1] Physical Chemistry Division, National Chemical Laboratory, Pune
来源
PHYSICAL REVIEW A | 1997年 / 56卷 / 04期
关键词
D O I
10.1103/PhysRevA.56.2658
中图分类号
O43 [光学];
学科分类号
070207 ; 0803 ;
摘要
A time-dependent response approach using a multireference coupled cluster wave function is presented for the calculation of frequency-dependent nonlinear properties for systems that have significant ''nondynamical'' electron correlation. The formulation is nonvariational in nature and is similar to Monkhorst's linear response approach, but has to incorporate-the time-dependent change of the cluster amplitudes and the model space coefficients, The static limit of the equation in the Fock space approach is shown to reduce to the time-independent formulation in the Fock space approach developed by one of us.
引用
收藏
页码:2658 / 2664
页数:7
相关论文
共 67 条
[41]  
MUKHERJEE D, 1986, INT J QUANTUM CHEM, P409
[42]  
MUKHERJEE D, 1989, ADV QUANTUM CHEM, V20, P291
[43]   NON-PERTURBATIVE OPEN-SHELL THEORY FOR IONIZATION-POTENTIAL AND EXCITATION-ENERGIES USING HF GROUND-STATE AS THE VACUUM [J].
MUKHOPADHYAY, A ;
MOITRA, RK ;
MUKHERJEE, D .
JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS, 1979, 12 (01) :1-18
[44]   MULTIREFERENCE COUPLED-CLUSTER METHOD FOR ELECTRONIC-STRUCTURE OF MOLECULES [J].
OLIPHANT, N ;
ADAMOWICZ, L .
INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY, 1993, 12 (02) :339-362
[45]   MULTIREFERENCE COUPLED-CLUSTER METHOD USING A SINGLE-REFERENCE FORMALISM [J].
OLIPHANT, N ;
ADAMOWICZ, L .
JOURNAL OF CHEMICAL PHYSICS, 1991, 94 (02) :1229-1235
[46]   MOLECULAR APPLICATIONS OF MULTIREFERENCE COUPLED-CLUSTER METHODS USING AN INCOMPLETE MODEL SPACE - DIRECT CALCULATION OF EXCITATION-ENERGIES [J].
PAL, S ;
RITTBY, M ;
BARTLETT, RJ ;
SINHA, D ;
MUKHERJEE, D .
JOURNAL OF CHEMICAL PHYSICS, 1988, 88 (07) :4357-4366
[47]   AN OPEN-SHELL COUPLED-CLUSTER RESPONSE METHOD FOR STATIC PROPERTIES [J].
PAL, S .
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1992, 41 (03) :443-452
[48]   MULTIREFERENCE COUPLED-CLUSTER RESPONSE APPROACH FOR THE CALCULATION OF STATIC PROPERTIES [J].
PAL, S .
PHYSICAL REVIEW A, 1989, 39 (01) :39-42
[49]   MULTIREFERENCE COUPLED-CLUSTER METHODS USING AN INCOMPLETE MODEL SPACE - APPLICATION TO IONIZATION-POTENTIALS AND EXCITATION-ENERGIES OF FORMALDEHYDE [J].
PAL, S ;
RITTBY, M ;
BARTLETT, RJ ;
SINHA, D ;
MUKHERJEE, D .
CHEMICAL PHYSICS LETTERS, 1987, 137 (03) :273-278
[50]   APPLICATION OF HILBERT-SPACE COUPLED-CLUSTER THEORY TO SIMPLE (H2)2 MODEL SYSTEMS - PLANAR MODELS [J].
PALDUS, J ;
PIECUCH, P ;
PYLYPOW, L ;
JEZIORSKI, B .
PHYSICAL REVIEW A, 1993, 47 (04) :2738-2782