TRANSLATIONAL AND ROTATIONAL SYMMETRIES IN INTEGRAL DERIVATIVES

被引：15

作者：

BANERJEE, A

JENSEN, JO

SIMONS, J

机构：

来源：

JOURNAL OF CHEMICAL PHYSICS | 1985年 / 82卷 / 10期

关键词：

D O I：

10.1063/1.448713

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：4566 / 4576

页数：11

共 12 条

[1] MC SCF MOLECULAR GRADIENTS AND HESSIANS - COMPUTATIONAL ASPECTS [J].

BANERJEE, A ;

JENSEN, JO ;

SIMONS, J ;

SHEPARD, R .

CHEMICAL PHYSICS, 1984, 87 (02) :203-214

[2]

BRADLEY GL, 1975, PRIMER LINEAR ALGEBR, P111

[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]

HEARN AC, REDUCE 3 0 IMPLEMENT

[5] 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

[6] EFFICIENT DETERMINATION AND CHARACTERIZATION OF TRANSITION-STATES USING ABINITIO METHODS [J].

KOMORNICKI, A ;

ISHIDA, K ;

MOROKUMA, K ;

DITCHFIELD, R ;

CONRAD, M .

CHEMICAL PHYSICS LETTERS, 1977, 45 (03) :595-602

[7] EXPLOITING ROTATIONAL AND TRANSLATIONAL INVARIANCE OF THE ENERGY IN DERIVATIVE CALCULATIONS IN QUANTUM-CHEMISTRY [J].

PAGE, M ;

SAXE, P ;

ADAMS, GF ;

LENGSFIELD, BH .

CHEMICAL PHYSICS LETTERS, 1984, 104 (06) :587-590

[8] 2ND AND 3RD DERIVATIVES OF VARIATIONAL ENERGY EXPRESSIONS - APPLICATION TO MULTICONFIGURATIONAL SELF-CONSISTENT FIELD WAVE-FUNCTIONS [J].

PULAY, P .

JOURNAL OF CHEMICAL PHYSICS, 1983, 78 (08) :5043-5051

[9] 1ST AND 2ND DERIVATIVES OF 2 ELECTRON INTEGRALS OVER CARTESIAN GAUSSIANS USING RYS POLYNOMIALS [J].

SCHLEGEL, HB ;

BINKLEY, JS ;

POPLE, JA .

JOURNAL OF CHEMICAL PHYSICS, 1984, 80 (05) :1976-1981

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

TAKADA, T ;

DUPUIS, M ;

KING, HF .

JOURNAL OF CHEMICAL PHYSICS, 1981, 75 (01) :332-336

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