ON THE ACCURACY OF HIGHER-ORDER FORCE-CONSTANTS CALCULATED AT THE SELF-CONSISTENT FIELD LEVEL OF THEORY

被引:33
作者
GAW, JF
HANDY, NC
机构
关键词
D O I
10.1016/0009-2614(86)80322-0
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
收藏
页码:182 / 188
页数:7
相关论文
共 27 条
[1]  
AMOS RD, UNPUB
[2]  
BARTLETT RJ, 1985, UNPUB AUG NATO WORKS
[3]   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
[4]   ANALYTICAL FORCE-CONSTANTS FOR MCSCF WAVE-FUNCTIONS [J].
CAMP, RN ;
KING, HF ;
MCIVER, JW ;
MULLALLY, D .
JOURNAL OF CHEMICAL PHYSICS, 1983, 79 (02) :1088-1089
[5]   NUCLEAR CORRECTIONS TO MOLECULAR-PROPERTIES .5. REFINEMENTS IN ABINITIO NORMAL-COORDINATE POTENTIAL-ENERGY AND PROPERTY SURFACES FOR WATER AND THEIR EFFECT ON VIBRATIONAL ANALYSIS [J].
ERMLER, WC ;
KROHN, BJ .
JOURNAL OF CHEMICAL PHYSICS, 1977, 67 (04) :1360-1374
[6]  
ERMLER WC, 1985, COMP AB INITIO QUANT
[7]   3RD-ORDER MBPT GRADIENTS [J].
FITZGERALD, G ;
HARRISON, R ;
LAIDIG, WD ;
BARTLETT, RJ .
JOURNAL OF CHEMICAL PHYSICS, 1985, 82 (09) :4379-4380
[8]   ANALYTIC ENERGY 2ND DERIVATIVES FOR GENERAL CORRELATED WAVEFUNCTIONS, INCLUDING A SOLUTION OF THE 1ST-ORDER COUPLED-PERTURBED CONFIGURATION-INTERACTION EQUATIONS [J].
FOX, DJ ;
OSAMURA, Y ;
HOFFMANN, MR ;
GAW, JF ;
FITZGERALD, G ;
YAMAGUCHI, Y ;
SCHAEFER, HF .
CHEMICAL PHYSICS LETTERS, 1983, 102 (01) :17-19
[9]   ANALYTIC 3RD DERIVATIVES FOR SELF-CONSISTENT-FIELD WAVE-FUNCTIONS [J].
GAW, JF ;
YAMAGUCHI, Y ;
SCHAEFER, HF .
JOURNAL OF CHEMICAL PHYSICS, 1984, 81 (12) :6395-6396
[10]   ABINITIO QUADRATIC, CUBIC AND QUARTIC FORCE-CONSTANTS FOR THE CALCULATION OF SPECTROSCOPIC CONSTANTS [J].
GAW, JF ;
HANDY, NC .
CHEMICAL PHYSICS LETTERS, 1985, 121 (4-5) :321-329