ON THE EVALUATION OF NONADIABATIC COUPLING MATRIX-ELEMENTS FOR MCSCF/CL WAVE-FUNCTIONS .4. 2ND DERIVATIVE TERMS USING ANALYTIC GRADIENT METHODS

被引：38

作者：

SAXE, P ^{[1
]}

YARKONY, DR ^{[1
]}

机构：

[1] JOHNS HOPKINS UNIV,DEPT CHEM,BALTIMORE,MD 21218

来源：

JOURNAL OF CHEMICAL PHYSICS | 1987年 / 86卷 / 01期

关键词：

D O I：

10.1063/1.452621

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：321 / 328

页数：8

共 42 条

[21] ELECTRONIC HAMILTONIAN, WAVE-FUNCTIONS, AND ENERGIES, AND DERIVATIVE COUPLING BETWEEN BORN-OPPENHEIMER STATES IN THE VICINITY OF A CONICAL INTERSECTION [J].

MEAD, CA .

JOURNAL OF CHEMICAL PHYSICS, 1983, 78 (02) :807-814

[22] CONDITIONS FOR THE DEFINITION OF A STRICTLY DIABATIC ELECTRONIC BASIS FOR MOLECULAR-SYSTEMS [J].

MEAD, CA ;

TRUHLAR, DG .

JOURNAL OF CHEMICAL PHYSICS, 1982, 77 (12) :6090-6098

[23]

MOORE CE, 1971, NATL STAND REF DATA, V1

[24] NON-ADIABATIC TREATMENT OF THE INTENSITY DISTRIBUTION IN THE V-N BANDS OF ETHYLENE [J].

PETRONGOLO, C ;

BUENKER, RJ ;

PEYERIMHOFF, SD .

JOURNAL OF CHEMICAL PHYSICS, 1982, 76 (07) :3655-3667

[25]

PULAY P, 1984, CHEM PHYS LETT, V103, P463

[26] A HERMITEAN REFORMULATION OF THE BORN OPPENHEIMER NON-ADIABATIC COUPLING TERMS FOR DIATOMIC-MOLECULES [J].

ROMELT, J .

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1983, 24 (06) :627-631

[27]

SAXE P, 1985, CHEM PHYS LETT, V113, P139

[28]

Schaefer III H. F., 1977, MODERN THEORETICAL C, V3

[29] THE ADIABATIC CORRECTION TO THE RING PUCKERING POTENTIAL OF OXETANE [J].

SELLERS, H .

CHEMICAL PHYSICS LETTERS, 1984, 108 (04) :339-341

[30]

Shavitt I, 1981, LECTURE NOTES CHEM, P51

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