CONVERGENCE PROPERTIES OF HARTREE-FOCK SCF MOLECULAR CALCULATIONS

被引:18
作者
NATIELLO, MA
SCUSERIA, GE
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关键词
D O I
10.1002/qua.560260608
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:1039 / 1049
页数:11
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共 19 条
[11]  
LOWDIN PO, 1969, ADV CHEM PHYS, P283
[12]  
LOWDIN PO, 1963, REV MOD PHYS, V35, P496, DOI DOI 10.1103/REVMODPHYS.35.496
[13]   STRANGE ATTRACTORS AND CHAOTIC MOTIONS OF DYNAMICAL-SYSTEMS [J].
OTT, E .
REVIEWS OF MODERN PHYSICS, 1981, 53 (04) :655-671
[14]  
PRAT RF, 1976, LOCALIZATION DELOCAL, V1, P131
[15]  
RIPKA G, 1967, FUNDAMENTALS NUCLEAR, P623
[16]   LEVEL-SHIFTING METHOD FOR CONVERGING CLOSED SHELL HARTREE-FOCK WAVE-FUNCTIONS [J].
SAUNDERS, VR ;
HILLIER, IH .
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1973, 7 (04) :699-705
[17]   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
[18]   INTRINSIC CONVERGENCE IN CLOSED-SHELL SCF CALCULATIONS - A GENERAL CRITERION [J].
STANTON, RE .
JOURNAL OF CHEMICAL PHYSICS, 1981, 75 (11) :5416-5422
[19]   DYNAMICAL DAMPING SCHEME FOR CONVERGING MOLECULAR SCF CALCULATIONS [J].
ZERNER, MC ;
HEHENBERGER, M .
CHEMICAL PHYSICS LETTERS, 1979, 62 (03) :550-554