THE DIRECT CI METHOD - A DETAILED ANALYSIS

被引：314
作者：
SAUNDERS, VR [1 ]
VANLENTHE, JH [1 ]
机构：
[1] STATE UNIV UTRECHT, TRANSITORIUM 3, THEORET CHEM GRP, UTRECHT, NETHERLANDS
来源：
MOLECULAR PHYSICS | 1983年 / 48卷 / 05期
关键词：
D O I：
10.1080/00268978300100661
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：923 / 954
页数：32
相关论文
共 63 条
[1]   DIRECT DETERMINATION OF PAIR NATURAL ORBITALS - NEW METHOD TO SOLVE MULTI-CONFIGURATION HARTREE-FOCK PROBLEM FOR 2-ELECTRON WAVE-FUNCTIONS [J].
AHLRICHS, R ;
DRIESSLER, F .
THEORETICA CHIMICA ACTA, 1975, 36 (04) :275-287
[2]   MANY-BODY PERTURBATION CALCULATIONS AND COUPLED ELECTRON PAIR MODELS [J].
AHLRICHS, R .
COMPUTER PHYSICS COMMUNICATIONS, 1979, 17 (1-2) :31-45
[3]  
AHLRICHS R, 1981, 5TH P SEM COMP METH
[4]  
BAGUS PS, 1973, ENERGY STRUCTURE REA, P130
[5]   INTEGRAL TRANSFORMATIONS - BOTTLENECK IN MOLECULAR QUANTUM MECHANICAL CALCULATIONS [J].
BENDER, CF .
JOURNAL OF COMPUTATIONAL PHYSICS, 1972, 9 (03) :547-&
[6]   MATHEMATICAL PROBLEMS IN THE COMPLETE QUANTUM PREDICTIONS OF CHEMICAL PHENOMENA [J].
BOYS, SF ;
COOK, GB .
REVIEWS OF MODERN PHYSICS, 1960, 32 (02) :285-295
[7]   LOOP-DRIVEN GRAPHICAL UNITARY GROUP-APPROACH - POWERFUL METHOD FOR THE VARIATIONAL DESCRIPTION OF ELECTRON CORRELATION [J].
BROOKS, BR ;
LAIDIG, WD ;
SAXE, P ;
HANDY, NC ;
SCHAEFER, HF .
PHYSICA SCRIPTA, 1980, 21 (3-4) :312-322
[8]   GRAPHICAL UNITARY GROUP-APPROACH TO THE ELECTRON CORRELATION PROBLEM - METHODS AND PRELIMINARY APPLICATIONS [J].
BROOKS, BR ;
SCHAEFER, HF .
JOURNAL OF CHEMICAL PHYSICS, 1979, 70 (11) :5092-5106
[9]   INDIVIDUALIZED CONFIGURATION SELECTION IN CI CALCULATIONS WITH SUBSEQUENT ENERGY EXTRAPOLATION [J].
BUENKER, RJ ;
PEYERIMH.SD .
THEORETICA CHIMICA ACTA, 1974, 35 (01) :33-58
[10]   APPLICABILITY OF MULTI-REFERENCE DOUBLE-EXCITATION CI (MRD-CI) METHOD TO CALCULATION OF ELECTRONIC WAVEFUNCTIONS AND COMPARISON WITH RELATED TECHNIQUES [J].
BUENKER, RJ ;
PEYERIMHOFF, SD ;
BUTSCHER, W .
MOLECULAR PHYSICS, 1978, 35 (03) :771-791
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