A MODIFIED COUPLED PAIR FUNCTIONAL-APPROACH

被引:389
作者
CHONG, DP
LANGHOFF, SR
机构
[1] NASA, AMES RES CTR, MOFFETT FIELD, CA 94035 USA
[2] ANALATOM INC, SUNNYVALE, CA 94089 USA
关键词
D O I
10.1063/1.449920
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:5606 / 5610
页数:5
相关论文
共 32 条
[1]   THE COUPLED PAIR FUNCTIONAL (CPF) - A SIZE CONSISTENT MODIFICATION OF THE CI(SD) BASED ON AN ENERGY FUNCTIONAL [J].
AHLRICHS, R ;
SCHARF, P ;
EHRHARDT, C .
JOURNAL OF CHEMICAL PHYSICS, 1985, 82 (02) :890-898
[2]   MANY-BODY PERTURBATION CALCULATIONS AND COUPLED ELECTRON PAIR MODELS [J].
AHLRICHS, R .
COMPUTER PHYSICS COMMUNICATIONS, 1979, 17 (1-2) :31-45
[3]   THE IMPACT OF HIGHER POLARIZATION BASIS FUNCTIONS ON MOLECULAR AB-INITIO RESULTS .2. THE GROUND-STATES OF CO, N-2 NO, O-2, AND F2 [J].
AHLRICHS, R ;
SCHARF, P ;
JANKOWSKI, K .
CHEMICAL PHYSICS, 1985, 98 (03) :381-386
[4]  
BAUSCHLICHER CW, UNPUB QUANTUM CHEM C
[5]  
CHONG DP, UNPUB J CHEM PHYS
[6]  
CIZEK J, 1966, J CHEM PHYS, V45, P4256
[7]   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
[8]  
Dykstra C. E., 1983, ADV THEORIES COMPUTA
[9]  
GREY JA, 1985, J CHEM PHYS, V82, P4717
[10]   GAUSSIAN BASIS SETS FOR MOLECULAR CALCULATIONS - REPRESENTATION OF 3D ORBITALS IN TRANSITION-METAL ATOMS [J].
HAY, PJ .
JOURNAL OF CHEMICAL PHYSICS, 1977, 66 (10) :4377-4384