INTRINSIC CONVERGENCE IN CLOSE-SHELL SCF CALCULATIONS - A GENERAL CRITERION - COMMENT

被引:9
作者
FACELLI, JC
CONTRERAS, RH
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D O I
10.1063/1.443922
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:1076 / 1077
页数:2
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共 15 条
[1]   ABINITIO HARTREE-FOCK INSTABILITIES IN CLOSED-SHELL MOLECULAR SYSTEMS [J].
CHAMBAUD, G ;
LEVY, B ;
MILLIE, P .
THEORETICA CHIMICA ACTA, 1978, 48 (02) :103-118
[2]  
CIZEK J, 1970, J CHEM PHYS, V53, P821, DOI 10.1063/1.1674065
[3]  
CIZEK J, 1967, J CHEM PHYS, V47, P3976
[4]  
CIZEK J, 1971, PHYS REV A, V3, P528
[5]  
CIZEK J, 1970, J CHEM PHYS, V52, P2919
[6]   STABILITY CONDITIONS FOR SOLUTIONS OF HARTREE-FOCK EQUATIONS .7. STABILITY OF SOME CLOSED-SHELL NONALTERNANT SYSTEMS [J].
LAIDLAW, WG .
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1973, 7 (01) :87-108
[7]  
LOWDIN PO, 1969, ADV CHEM PHYS, P283
[8]  
LOWDIN PO, 1963, REV MOD PHYS, V35, P496, DOI DOI 10.1103/REVMODPHYS.35.496
[9]   UNRESTRICTED HARTREE-FOCK INSTABILITIES IN SEMI-EMPIRICAL CNDO-S AND INDO-S CALCULATIONS OF SPIN-SPIN COUPLING-CONSTANTS [J].
SCUSERIA, GE ;
CONTRERAS, RH .
THEORETICA CHIMICA ACTA, 1981, 59 (04) :437-450
[10]   THE EXISTENCE AND CURE OF INTRINSIC DIVERGENCE IN CLOSED SHELL SCF CALCULATIONS [J].
STANTON, RE .
JOURNAL OF CHEMICAL PHYSICS, 1981, 75 (07) :3426-3432