MOLECULAR MCSCF CALCULATIONS BY DIRECT MINIMIZATION .3. EXTENSION OF SINGLE EXCITATION MCSCF METHOD TO INCLUDE SOME DOUBLE EXCITATIONS

被引：5

作者：

DACRE, PD ^{[1
]}

WATTS, CJ ^{[1
]}

机构：

[1] UNIV SHEFFIELD,DEPT CHEM,SHEFFIELD S3 7HF,YORKSHIRE,ENGLAND

来源：

MOLECULAR PHYSICS | 1976年 / 32卷 / 05期

关键词：

D O I：

10.1080/00268977600102791

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

页码：1437 / 1449

页数：13

共 13 条

[1] ATOMIC SCREENING CONSTANTS FROM SCF FUNCTIONS [J].

CLEMENTI, E ;

RAIMONDI, DL .

JOURNAL OF CHEMICAL PHYSICS, 1963, 38 (11) :2686-&

[2]

CLEMENTI E, 1967, THEORET CHIM ACTA, V7, P133

[3] DOUBLY-OCCUPIED ORBITAL MCSCF METHODS .1. PEMCSCF METHOD - FORMULATION AND APPLICATION TO SMALL MOLECULES [J].

COOK, DB .

MOLECULAR PHYSICS, 1975, 30 (03) :733-743

[4] MOLECULAR MCSCF CALCULATIONS BY DIRECT MINIMIZATION .2. CALCULATIONS ON H-2O USING SINGLE EXCITATION MCSCF METHOD [J].

DACRE, PD ;

WATTS, CJ .

MOLECULAR PHYSICS, 1976, 31 (04) :1149-1158

[5] MOLECULAR MCSCF CALCULATIONS BY DIRECT MINIMIZATION .1. SINGLE EXCITATION MCSCF METHOD [J].

DACRE, PD ;

WATTS, CJ ;

WILLIAMS, GRJ ;

MCWEENY, R .

MOLECULAR PHYSICS, 1975, 30 (04) :1203-1211

[6] EXTENDED HARTREE-FOCK WAVEFUNCTIONS - GENERAL THEORY OF OPTIMIZED-VALENCE CONFIGURATIONS AND ITS APPLICATION TO DIATOMIC MOLECULES [J].

DAS, G ;

WAHL, AC .

JOURNAL OF CHEMICAL PHYSICS, 1967, 47 (08) :2934-&

[7]

MUKHERJEE NG, 1969, INT J QUANT CHEM, V3, P436

[8] COMPUTATIONAL EXPERIENCE WITH QUADRATICALLY CONVERGENT MINIMISATION METHODS [J].

MURTAGH, BA ;

SARGENT, RWH .

COMPUTER JOURNAL, 1970, 13 (02) :185-&

[9] NEW METHOD FOR LARGE-SCALE CI CALCULATIONS [J].

ROOS, B .

CHEMICAL PHYSICS LETTERS, 1972, 15 (02) :153-&

[10]

SCHAEFER HF, 1972, ELECTRONIC STRUCTURE, P116

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