IMPROVED SCF CONVERGENCE ACCELERATION

被引:1096
作者
PULAY, P
机构
关键词
D O I
10.1002/jcc.540030413
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
引用
收藏
页码:556 / 560
页数:5
相关论文
共 14 条
[2]   SOME REMARKS ABOUT A GENERALIZED SCF COUPLING OPERATOR OPEN-SHELL THEORY [J].
CARBO, R ;
GALLIFA, R ;
RIERA, JM .
CHEMICAL PHYSICS LETTERS, 1975, 30 (01) :43-48
[3]   SPIN-RESTRICTED OPEN-SHELL SELF-CONSISTENT-FIELD THEORY [J].
DAVIDSON, ER .
CHEMICAL PHYSICS LETTERS, 1973, 21 (03) :565-567
[4]   METHODS FOR CONVERGING OPEN-SHELL HARTREE-FOCK WAVE-FUNCTIONS [J].
GUEST, MF ;
SAUNDERS, VR .
MOLECULAR PHYSICS, 1974, 28 (03) :819-828
[5]   COUPLING OPERATOR METHOD [J].
HIRAO, K .
JOURNAL OF CHEMICAL PHYSICS, 1974, 60 (08) :3215-3222
[6]   EFFICIENT ABINITIO METHOD FOR COMPUTING INFRARED AND RAMAN INTENSITIES - APPLICATION TO ETHYLENE [J].
KOMORNICKI, A ;
MCIVER, JW .
JOURNAL OF CHEMICAL PHYSICS, 1979, 70 (04) :2014-2016
[7]  
MCWEENY R, 1969, METHODS MOL QUANTUM, P129
[8]   EXTRAPOLATION IN ITERATIVE SEQUENCES [J].
NEILSEN, WB .
CHEMICAL PHYSICS LETTERS, 1973, 18 (02) :225-230
[10]   AB INITIO CALCULATION OF FORCE CONSTANTS AND EQUILIBRIUM GEOMETRIES IN POLYATOMIC MOLECULES .I. THEORY [J].
PULAY, P .
MOLECULAR PHYSICS, 1969, 17 (02) :197-&