ANALYTIC EVALUATION OF ENERGY GRADIENTS FOR THE SINGLE, DOUBLE AND LINEARIZED TRIPLE EXCITATION COUPLED-CLUSTER CCSDT-1 WAVEFUNCTION - THEORY AND APPLICATIONS

被引:78
作者
SCUSERIA, GE
SCHAEFER, HF
机构
关键词
D O I
10.1016/0009-2614(88)85042-5
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:23 / 31
页数:9
相关论文
共 56 条
  • [31] LEE TS, IN PRESS
  • [32] A STUDY OF BE2 WITH MANY-BODY PERTURBATION-THEORY AND A COUPLED-CLUSTER METHOD INCLUDING TRIPLE EXCITATIONS
    LEE, YS
    BARTLETT, RJ
    [J]. JOURNAL OF CHEMICAL PHYSICS, 1984, 80 (09) : 4371 - 4377
  • [33] LEE YS, 1985, J CHEM PHYS, V82, P5761, DOI 10.1063/1.448990
  • [34] A COUPLED CLUSTER APPROACH WITH TRIPLE EXCITATIONS
    LEE, YS
    KUCHARSKI, SA
    BARTLETT, RJ
    [J]. JOURNAL OF CHEMICAL PHYSICS, 1984, 81 (12) : 5906 - 5912
  • [35] ISOMERS AND EXCITATION-ENERGIES OF C-4
    MAGERS, DH
    HARRISON, RJ
    BARTLETT, RJ
    [J]. JOURNAL OF CHEMICAL PHYSICS, 1986, 84 (06) : 3284 - 3290
  • [36] STARK-HYPERFINE MEASUREMENTS IN K = O1 AND K = 1 STATES OF NH3
    MARSHALL, MD
    MUENTER, JS
    [J]. JOURNAL OF MOLECULAR SPECTROSCOPY, 1981, 85 (02) : 322 - 326
  • [37] THE FULL CCSDT MODEL FOR MOLECULAR ELECTRONIC-STRUCTURE
    NOGA, J
    BARTLETT, RJ
    [J]. JOURNAL OF CHEMICAL PHYSICS, 1987, 86 (12) : 7041 - 7050
  • [38] MULTIREFERENCE COUPLED-CLUSTER METHODS USING AN INCOMPLETE MODEL SPACE - APPLICATION TO IONIZATION-POTENTIALS AND EXCITATION-ENERGIES OF FORMALDEHYDE
    PAL, S
    RITTBY, M
    BARTLETT, RJ
    SINHA, D
    MUKHERJEE, D
    [J]. CHEMICAL PHYSICS LETTERS, 1987, 137 (03) : 273 - 278
  • [39] USE OF A SIZE-CONSISTENT ENERGY FUNCTIONAL IN MANY-ELECTRON THEORY FOR CLOSED SHELLS
    PAL, S
    PRASAD, MD
    MUKHERJEE, D
    [J]. THEORETICA CHIMICA ACTA, 1983, 62 (06): : 523 - 536
  • [40] PALDUS J, 1983, NEW HORIZONS QUANTUM, P31