COUPLED-CLUSTER APPROACH TO MOLECULAR-STRUCTURE AND SPECTRA - A STEP TOWARD PREDICTIVE QUANTUM-CHEMISTRY

被引:1218
作者
BARTLETT, RJ
机构
关键词
D O I
10.1021/j100342a008
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:1697 / 1708
页数:12
相关论文
共 170 条
[1]   MBPT AND COUPLED CLUSTER CALCULATION ON THE NEON ATOM WITH NUMERICAL ORBITALS [J].
ADAMOWICZ, L ;
BARTLETT, RJ .
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1987, 31 (01) :173-177
[2]   A NUMERICAL MULTICONFIGURATION SELF-CONSISTENT-FIELD METHOD FOR DIATOMIC-MOLECULES [J].
ADAMOWICZ, L ;
MCCULLOUGH, EA .
JOURNAL OF CHEMICAL PHYSICS, 1981, 75 (05) :2475-2476
[3]   ACCURATE NUMERICAL ORBITAL MBPT/CC STUDY OF THE ELECTRON-AFFINITY OF FLUORINE AND THE DISSOCIATION-ENERGY OF HYDROGEN-FLUORIDE [J].
ADAMOWICZ, L ;
BARTLETT, RJ .
JOURNAL OF CHEMICAL PHYSICS, 1986, 84 (12) :6837-6839
[4]   COUPLED CLUSTER CALCULATION OF ELECTRON-AFFINITIES OF LIF [J].
ADAMOWICZ, L ;
BARTLETT, RJ .
CHEMICAL PHYSICS LETTERS, 1986, 129 (02) :159-164
[5]   TOWARDS NUMERICAL-SOLUTIONS OF THE SCHRODINGER-EQUATION FOR DIATOMIC-MOLECULES [J].
ADAMOWICZ, L ;
BARTLETT, RJ ;
MCCULLOUGH, EA .
PHYSICAL REVIEW LETTERS, 1985, 54 (05) :426-429
[6]   OPTIMIZED VIRTUAL ORBITAL SPACE FOR HIGH-LEVEL CORRELATED CALCULATIONS [J].
ADAMOWICZ, L ;
BARTLETT, RJ .
JOURNAL OF CHEMICAL PHYSICS, 1987, 86 (11) :6314-6324
[7]  
ADAMOWICZ L, 1984, INT J QUANTUM CHEM, P245
[8]  
ADAMOWICZ L, 1988, J PHYS REV A, V37, P1
[9]  
ADAMOWICZ L, 1987, J CHEM PHYS, V88, P313
[10]   THE COUPLED PAIR FUNCTIONAL (CPF) - A SIZE CONSISTENT MODIFICATION OF THE CI(SD) BASED ON AN ENERGY FUNCTIONAL [J].
AHLRICHS, R ;
SCHARF, P ;
EHRHARDT, C .
JOURNAL OF CHEMICAL PHYSICS, 1985, 82 (02) :890-898