FORCE IN SCF THEORIES - 2ND DERIVATIVE OF POTENTIAL-ENERGY

被引：25

作者：

NAKATSUJI, H

KANDA, K

YONEZAWA, T

机构：

来源：

JOURNAL OF CHEMICAL PHYSICS | 1982年 / 77卷 / 04期

关键词：

D O I：

10.1063/1.444050

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：1961 / 1968

页数：8

共 45 条

[11] 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-&

[12] GRADIENT TECHNIQUES FOR OPEN-SHELL RESTRICTED HARTREE-FOCK AND MULTICONFIGURATION SELF-CONSISTENT-FIELD METHODS [J].

GODDARD, JD ;

HANDY, NC ;

SCHAEFER, HF .

JOURNAL OF CHEMICAL PHYSICS, 1979, 71 (04) :1525-1530

[13]

GOODISMAN J, 1981, FORCE CONCEPT CHEM, pCH5

[14] THE HELLMANN-FEYNMAN THEOREM FOR APPROXIMATE WAVE-FUNCTIONS AND ITS APPLICATION TO NON-ADIABATIC COUPLING MATRIX-ELEMENTS WITH THE AID OF A COUPLED HARTREE-FOCK METHOD [J].

HABITZ, P ;

VOTAVA, C .

JOURNAL OF CHEMICAL PHYSICS, 1980, 72 (10) :5532-5539

[15] THE STABILITY OF A WAVEFUNCTION UNDER A PERTURBATION [J].

HALL, GG .

PHILOSOPHICAL MAGAZINE, 1961, 6 (62) :249-258

[16]

Herzberg G., 1979, MOL SPECTRA MOL STRU, VIV

[17]

HERZBERG G, 1965, MOL SPECTRA MOL STRU, V3

[18]

HURLEY AC, 1964, MOLECULAR ORBITALS C, P161

[19] ENERGY GRADIENT IN A MULTI-CONFIGURATIONAL SCF FORMALISM AND ITS APPLICATION TO GEOMETRY OPTIMIZATION OF TRIMETHYLENE DIRADICALS [J].

KATO, S ;

MOROKUMA, K .

CHEMICAL PHYSICS LETTERS, 1979, 65 (01) :19-25

[20] GENERALIZED BERLIN DIAGRAM FOR POLYATOMIC-MOLECULES [J].

KOGA, T ;

NAKATSUJI, H ;

YONEZAWA, T .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1978, 100 (24) :7522-7527

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