THE AVERAGED COUPLED-PAIR FUNCTIONAL (ACPF) - A SIZE-EXTENSIVE MODIFICATION OF MR CI(SD)

被引：835
作者：
GDANITZ, RJ
AHLRICHS, R
机构：
来源：
CHEMICAL PHYSICS LETTERS | 1988年 / 143卷 / 05期
关键词：
D O I：
10.1016/0009-2614(88)87388-3
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：413 / 420
页数：8
相关论文
共 37 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]  
AHLRICHS R, 1987, CHEM PHYS, V111, P263, DOI 10.1016/0301-0104(87)80139-8
[3]   MANY-BODY PERTURBATION CALCULATIONS AND COUPLED ELECTRON PAIR MODELS [J].
AHLRICHS, R .
COMPUTER PHYSICS COMMUNICATIONS, 1979, 17 (1-2) :31-45
[4]   IMPLEMENTATION OF AN ELECTRONIC-STRUCTURE PROGRAM SYSTEM ON THE CYBER 205 [J].
AHLRICHS, R ;
BOHM, HJ ;
EHRHARDT, C ;
SCHARF, P ;
SCHIFFER, H ;
LISCHKA, H ;
SCHINDLER, M .
JOURNAL OF COMPUTATIONAL CHEMISTRY, 1985, 6 (03) :200-208
[5]   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
[6]  
Ahlrichs R., 1987, ADV CHEM PHYS, V67, P501, DOI [10.1002/9780470142936.ch9, DOI 10.1002/9780470142936.CH9]
[7]  
Bartlett R. J., 1984, ADV THEORIES COMPUTA, P127
[8]   MANY-BODY PERTURBATION-THEORY, COUPLED-PAIR MANY-ELECTRON THEORY, AND IMPORTANCE OF QUADRUPLE EXCITATIONS FOR CORRELATION PROBLEM [J].
BARTLETT, RJ ;
PURVIS, GD .
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1978, 14 (05) :561-581
[9]   FULL CL BENCHMARK CALCULATIONS ON N-2, NO, AND O-2 - A COMPARISON OF METHODS FOR DESCRIBING MULTIPLE BONDS [J].
BAUSCHLICHER, CW ;
LANGHOFF, SR .
JOURNAL OF CHEMICAL PHYSICS, 1987, 86 (10) :5595-5599
[10]   FULL CL BENCHMARK CALCULATIONS FOR SEVERAL STATES OF THE SAME SYMMETRY [J].
BAUSCHLICHER, CW ;
TAYLOR, PR .
JOURNAL OF CHEMICAL PHYSICS, 1987, 86 (05) :2844-2848
1234