THE COUPLED PAIR FUNCTIONAL (CPF) - A SIZE CONSISTENT MODIFICATION OF THE CI(SD) BASED ON AN ENERGY FUNCTIONAL

被引:495
作者
AHLRICHS, R
SCHARF, P
EHRHARDT, C
机构
关键词
D O I
10.1063/1.448517
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
收藏
页码:890 / 898
页数:9
相关论文
共 38 条
[1]   MANY-BODY PERTURBATION CALCULATIONS AND COUPLED ELECTRON PAIR MODELS [J].
AHLRICHS, R .
COMPUTER PHYSICS COMMUNICATIONS, 1979, 17 (1-2) :31-45
[2]  
AHLRICHS R, UNPUB CHEM PHYS
[3]   MANY-BODY PERTURBATION-THEORY AND COUPLED CLUSTER THEORY FOR ELECTRON CORRELATION IN MOLECULES [J].
BARTLETT, RJ .
ANNUAL REVIEW OF PHYSICAL CHEMISTRY, 1981, 32 :359-401
[4]  
BARTLETT RJ, 1983, CHEM PHYS LETT, V98, P66, DOI 10.1016/0009-2614(83)80204-8
[5]  
BINKLEY JS, 1983, INT J QUANTUM CHEM, P331
[6]   ANALYTIC GRADIENTS FROM CORRELATED WAVE-FUNCTIONS VIA THE 2-PARTICLE DENSITY-MATRIX AND THE UNITARY GROUP-APPROACH [J].
BROOKS, BR ;
LAIDIG, WD ;
SAXE, P ;
GODDARD, JD ;
YAMAGUCHI, Y ;
SCHAEFER, HF .
JOURNAL OF CHEMICAL PHYSICS, 1980, 72 (08) :4652-4653
[7]  
CIZEK J, 1966, J CHEM PHYS, V45, P4256
[8]  
Davidson E.R., 1974, WORLD QUANTUM CHEM
[9]   ITERATIVE CALCULATION OF A FEW OF LOWEST EIGENVALUES AND CORRESPONDING EIGENVECTORS OF LARGE REAL-SYMMETRIC MATRICES [J].
DAVIDSON, ER .
JOURNAL OF COMPUTATIONAL PHYSICS, 1975, 17 (01) :87-94
[10]   METHODS FOR CONVERGING OPEN-SHELL HARTREE-FOCK WAVE-FUNCTIONS [J].
GUEST, MF ;
SAUNDERS, VR .
MOLECULAR PHYSICS, 1974, 28 (03) :819-828