EXPLOITING ROTATIONAL AND TRANSLATIONAL INVARIANCE OF THE ENERGY IN DERIVATIVE CALCULATIONS IN QUANTUM-CHEMISTRY

被引：24

作者：

PAGE, M

SAXE, P

ADAMS, GF

LENGSFIELD, BH

机构：

来源：

CHEMICAL PHYSICS LETTERS | 1984年 / 104卷 / 06期

关键词：

D O I：

10.1016/0009-2614(84)80033-0

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：587 / 590

页数：4

共 16 条

[1] ANALYTIC GRADIENTS FROM CORRELATED WAVE-FUNCTIONS VIA THE 2-PARTICLE DENSITY-MATRIX AND THE UNITARY GROUP-APPROACH [J].

BROOKS, BR ;

LAIDIG, WD ;

SAXE, P ;

GODDARD, JD ;

YAMAGUCHI, Y ;

SCHAEFER, HF .

JOURNAL OF CHEMICAL PHYSICS, 1980, 72 (08) :4652-4653

[2]

CAMP RN, 1983, J CHEM PHYS, V79, P1089

[3] MOLECULAR SYMMETRY .2. GRADIENT OF ELECTRONIC-ENERGY WITH RESPECT TO NUCLEAR COORDINATES [J].

DUPUIS, M ;

KING, HF .

JOURNAL OF CHEMICAL PHYSICS, 1978, 68 (09) :3998-4004

[4]

HOFFMANN MR, UNPUB J CHEM PHYS

[5] POLYATOMIC CANONICAL VARIATIONAL THEORY FOR CHEMICAL-REACTION RATES - SEPARABLE-MODE FORMALISM WITH APPLICATION TO OH+H2-]H2O+H [J].

ISAACSON, AD ;

TRUHLAR, DG .

JOURNAL OF CHEMICAL PHYSICS, 1982, 76 (03) :1380-1391

[6] ABINITIO ANALYTICAL MOLECULAR GRADIENTS AND HESSIANS [J].

JORGENSEN, P ;

SIMONS, J .

JOURNAL OF CHEMICAL PHYSICS, 1983, 79 (01) :334-357

[7] RELATIONSHIPS AMONG DERIVATIVES OF THE INTEGRALS IN THE CALCULATION OF THE GRADIENT OF THE ELECTRONIC-ENERGY WITH RESPECT TO THE NUCLEAR COORDINATES [J].

KAHN, LR .

JOURNAL OF CHEMICAL PHYSICS, 1981, 75 (08) :3962-3966

[8] DERIVATIVE STUDIES IN CONFIGURATION-INTERACTION THEORY [J].

KRISHNAN, R ;

SCHLEGEL, HB ;

POPLE, JA .

JOURNAL OF CHEMICAL PHYSICS, 1980, 72 (08) :4654-4655

[9] REACTION-PATH DYNAMICS FOR POLYATOMIC SYSTEMS [J].

MILLER, WH .

JOURNAL OF PHYSICAL CHEMISTRY, 1983, 87 (20) :3811-3819

[10] REACTION-PATH HAMILTONIAN FOR POLYATOMIC-MOLECULES [J].

MILLER, WH ;

HANDY, NC ;

ADAMS, JE .

JOURNAL OF CHEMICAL PHYSICS, 1980, 72 (01) :99-112

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