PARTITIONING SCHEME FOR ABINITIO SCF ENERGY

被引:53
作者
KOLLMAR, H
机构
来源
THEORETICA CHIMICA ACTA | 1978年 / 50卷 / 03期
关键词
D O I
10.1007/BF00632194
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:235 / 262
页数:28
相关论文
共 44 条
[1]   METHODS FOR EFFICIENT EVALUATION OF INTEGRALS FOR GAUSSIAN TYPE BASIS SETS [J].
AHLRICHS, R .
THEORETICA CHIMICA ACTA, 1974, 33 (02) :157-167
[2]  
[Anonymous], 1973, ANGEW CHEM, V85, P551
[3]   CONCERTED NON-LEAST-MOTION PATHWAY FOR SINGLET METHYLENE INSERTION REACTION CH2(1A1)+H2-]CH4 [J].
BAUSCHLICHER, CW ;
HABER, K ;
SCHAEFER, HF ;
BENDER, CF .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1977, 99 (11) :3610-3614
[4]   GROUND-STATES OF MOLECULES .25. MINDO-3 - IMPROVED VERSION OF MINDO SEMIEMPIRICAL SCF-MO METHOD [J].
BINGHAM, RC ;
DEWAR, MJS ;
LO, DH .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1975, 97 (06) :1285-1293
[5]  
BINGHAM RL, UNPUBLISHED
[7]   APPROXIMATE MOLECULAR ORBITAL THEORY FOR INORGANIC MOLECULES .2. METHODS OF EVALUATING BASIC PARAMETERS [J].
BROWN, RD ;
ROBY, KR .
THEORETICA CHIMICA ACTA, 1970, 16 (03) :194-+
[8]   MOLECULAR INTEGRALS IN APPROXIMATE CALCULATION OF ELECTRONIC-STRUCTURE [J].
COOK, DB .
THEORETICA CHIMICA ACTA, 1977, 46 (04) :291-305
[9]  
COOK DB, 1968, MOL PHYS, V13, P573
[10]   USE OF LOCALIZED ORBITALS IN THEORETICAL STUDY OF MOLECULES .1. SATURATED-HYDROCARBONS [J].
DEGAND, P ;
LEROY, G ;
PEETERS, D .
THEORETICA CHIMICA ACTA, 1973, 30 (03) :243-256