HIGHER MOLECULAR-DEFORMATION DERIVATIVES OF THE CONFIGURATION-INTERACTION ENERGY

被引:36
作者
SIMONS, J
JORGENSEN, P
HELGAKER, TU
机构
[1] AARHUS UNIV,DEPT CHEM,DK-8000 AARHUS C,DENMARK
[2] UNIV OSLO,DEPT CHEM,OSLO,NORWAY
关键词
D O I
10.1016/0301-0104(84)80029-4
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:413 / 432
页数:20
相关论文
共 42 条
[31]   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
[32]  
PULAY P, 1977, MODERN THEORETICAL C, pCH4
[33]   THE REDUCED LINEAR-EQUATION METHOD IN COUPLED CLUSTER THEORY [J].
PURVIS, GD ;
BARTLETT, RJ .
JOURNAL OF CHEMICAL PHYSICS, 1981, 75 (03) :1284-1292
[34]  
ROOS BO, 1977, METHODS ELECTRONIC S
[35]  
SCHLEGEL HB, 1977, J CHEM PHYS, V67, P4181, DOI 10.1063/1.435397
[36]   AB-INITIO COMPUTATION OF FORCE CONSTANTS .1. 2ND AND 3RD PERIOD HYDRIDES [J].
SCHLEGEL, HB ;
WOLFE, S ;
BERNARDI, F .
JOURNAL OF CHEMICAL PHYSICS, 1975, 63 (08) :3632-3638
[37]  
SCHLEGEL HB, 1977, J CHEM PHYS, V67, P4194, DOI 10.1063/1.435398
[38]  
SHAVITT I, 1977, MODERN THEORETICAL C, V3
[39]   1ST AND 2ND ANHARMONICITIES OF THE MCSCF ENERGY [J].
SIMONS, J ;
JORGENSEN, P .
JOURNAL OF CHEMICAL PHYSICS, 1983, 79 (07) :3599-3600
[40]   CONJUGATE-GRADIENT METHOD FOR THE SOLUTION OF LINEAR-EQUATIONS - APPLICATION TO MOLECULAR ELECTRONIC-STRUCTURE CALCULATIONS [J].
WORMER, PES ;
VISSER, F ;
PALDUS, J .
JOURNAL OF COMPUTATIONAL PHYSICS, 1982, 48 (01) :23-44