CALCULATION OF ONE-ELECTRON PROPERTIES USING LIMITED CONFIGURATION-INTERACTION TECHNIQUES

被引:125
作者
RAGHAVACHARI, K
POPLE, JA
机构
关键词
D O I
10.1002/qua.560200503
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 ;
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页码:1067 / 1071
页数:5
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共 12 条
[1]   ANALYTIC GRADIENTS FROM CORRELATED WAVE-FUNCTIONS VIA THE 2-PARTICLE DENSITY-MATRIX AND THE UNITARY GROUP-APPROACH [J].
BROOKS, BR ;
LAIDIG, WD ;
SAXE, P ;
GODDARD, JD ;
YAMAGUCHI, Y ;
SCHAEFER, HF .
JOURNAL OF CHEMICAL PHYSICS, 1980, 72 (08) :4652-4653
[2]   PERTURBED HARTREE-FOCK THEORY .I. DIAGRAMMATIC DOUBLE-PERTURBATION ANALYSIS [J].
CAVES, TC ;
KARPLUS, M .
JOURNAL OF CHEMICAL PHYSICS, 1969, 50 (09) :3649-&
[3]  
FEYNMAN RP, 1939, PHYS REV, V41, P721
[4]   FORCE CONSTANTS AND DIPOLE-MOMENT DERIVATIVES OF MOLECULES FROM PERTURBED HARTREE-FOCK CALCULATIONS .I. [J].
GERRATT, J ;
MILLS, IM .
JOURNAL OF CHEMICAL PHYSICS, 1968, 49 (04) :1719-&
[6]  
Hellmann H., 1937, EINFUHRUNG QUANTENCH
[7]   THE ELECTROSTATIC CALCULATION OF MOLECULAR ENERGIES .2. APPROXIMATE WAVE FUNCTIONS AND THE ELECTROSTATIC METHOD [J].
HURLEY, AC .
PROCEEDINGS OF THE ROYAL SOCIETY OF LONDON SERIES A-MATHEMATICAL AND PHYSICAL SCIENCES, 1954, 226 (1165) :179-192
[8]  
JAQUET R, 1980, THEOR CHIM ACTA, V54, P205, DOI 10.1007/BF00578340
[9]   SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .20. BASIS SET FOR CORRELATED WAVE-FUNCTIONS [J].
KRISHNAN, R ;
BINKLEY, JS ;
SEEGER, R ;
POPLE, JA .
JOURNAL OF CHEMICAL PHYSICS, 1980, 72 (01) :650-654
[10]   DERIVATIVE STUDIES IN CONFIGURATION-INTERACTION THEORY [J].
KRISHNAN, R ;
SCHLEGEL, HB ;
POPLE, JA .
JOURNAL OF CHEMICAL PHYSICS, 1980, 72 (08) :4654-4655