TRANSLATIONAL AND ROTATIONAL SYMMETRIES IN INTEGRAL DERIVATIVES

被引:15
作者
BANERJEE, A
JENSEN, JO
SIMONS, J
机构
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
收藏
页码:4566 / 4576
页数:11
相关论文
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
[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