EFFICIENT RECURSIVE COMPUTATION OF MOLECULAR INTEGRALS OVER CARTESIAN GAUSSIAN FUNCTIONS

被引:578
作者
OBARA, S
SAIKA, A
机构
关键词
D O I
10.1063/1.450106
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:3963 / 3974
页数:12
相关论文
共 32 条
[1]   SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .21. SMALL SPLIT-VALENCE BASIS-SETS FOR 1ST-ROW ELEMENTS [J].
BINKLEY, JS ;
POPLE, JA ;
HEHRE, WJ .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1980, 102 (03) :939-947
[2]  
BINKLEY JS, 1980, QCPE, V11, P406
[3]   ELECTRONIC WAVE FUNCTIONS .1. A GENERAL METHOD OF CALCULATION FOR THE STATIONARY STATES OF ANY MOLECULAR SYSTEM [J].
BOYS, SF .
PROCEEDINGS OF THE ROYAL SOCIETY OF LONDON SERIES A-MATHEMATICAL AND PHYSICAL SCIENCES, 1950, 200 (1063) :542-554
[4]   SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .9. EXTENDED GAUSSIAN-TYPE BASIS FOR MOLECULAR-ORBITAL STUDIES OF ORGANIC MOLECULES [J].
DITCHFIELD, R ;
HEHRE, WJ ;
POPLE, JA .
JOURNAL OF CHEMICAL PHYSICS, 1971, 54 (02) :724-+
[5]   EVALUATION OF MOLECULAR INTEGRALS OVER GAUSSIAN BASIS FUNCTIONS [J].
DUPUIS, M ;
RYS, J ;
KING, HF .
JOURNAL OF CHEMICAL PHYSICS, 1976, 65 (01) :111-116
[6]  
DUPUIS M, 0481 IMS COMP CTR LI
[7]   EVALUATION OF GTO MOLECULAR INTEGRALS [J].
HARRIS, FE .
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1983, 23 (04) :1469-1478
[8]   INTEGRAL EVALUATION ALGORITHMS AND THEIR IMPLEMENTATION [J].
HEGARTY, D ;
VANDERVELDE, G .
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1983, 23 (04) :1135-1153
[9]  
HEGARTY D, 1984, ADV THEORIES COMPUTA
[10]   ABINITIO MOLECULAR-ORBITAL CALCULATION OF FE-PORPHINE WITH A DOUBLE ZETA-BASIS SET [J].
KASHIWAGI, H ;
OBARA, S .
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1981, 20 (04) :843-859