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

被引:1213
|
作者
BARTLETT, RJ
机构
来源
JOURNAL OF PHYSICAL CHEMISTRY | 1989年 / 93卷 / 05期
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 50 条
  • [31] Linear response coupled-cluster approach to static molecular properties.
    Piecuch, P
    Kondo, AE
    Paldus, J
    Spirko, V
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 1997, 213 : 464 - PHYS
  • [32] THE TIME-DEPENDENT COUPLED-CLUSTER APPROACH TO MOLECULAR PHOTODISSOCIATION DYNAMICS
    SASTRY, GM
    PRASAD, MD
    CHEMICAL PHYSICS LETTERS, 1994, 228 (1-3) : 213 - 218
  • [33] Unitary coupled-cluster for quantum computation of molecular properties in a strong magnetic field
    Culpitt, Tanner
    Tellgren, Erik, I
    Pavosevic, Fabijan
    JOURNAL OF CHEMICAL PHYSICS, 2023, 159 (20):
  • [34] Polarizability of few electron quantum dots: Extended coupled-cluster response approach
    Heidari, Ideh
    Vaval, Nayana
    Pal, Sourav
    Kanhere, D. G.
    CHEMICAL PHYSICS LETTERS, 2013, 555 : 263 - 267
  • [35] MANY-BODY CORRELATIONS IN QUANTUM ANTIFERROMAGNETS - A MICROSCOPIC COUPLED-CLUSTER APPROACH
    BISHOP, RF
    PARKINSON, JB
    XIAN, Y
    PHYSICAL REVIEW B, 1991, 43 (16): : 13782 - 13785
  • [36] Bridging quantum chemistry and nuclear structure theory: Coupled-cluster calculations for closed- and open-shell nuclei
    Piecuch, P
    Wloch, M
    Gour, JR
    Dean, DJ
    Hjorth-Jensen, M
    Papenbrock, T
    NUCLEI AND MESOSCOPIC PHYSICS, 2005, 777 : 28 - 45
  • [37] A COUPLED-CLUSTER STUDY OF THE MOLECULAR-STRUCTURE, VIBRATIONAL-SPECTRUM, AND HEATS OF FORMATION OF XONO(2) (X=H,F,CL)
    LEE, TJ
    JOURNAL OF PHYSICAL CHEMISTRY, 1995, 99 (07): : 1943 - 1948
  • [38] A COUPLED-CLUSTER STUDY OF THE MOLECULAR-STRUCTURE, VIBRATIONAL-SPECTRUM AND RELATIVE ENERGIES OF THE XCN AND XNC (X=F, CL) ISOMERS
    LEE, TJ
    RACINE, SC
    MOLECULAR PHYSICS, 1995, 84 (04) : 717 - 725
  • [39] Molecular property calculations for excited states using a multireference coupled-cluster approach
    Vaval, N
    Pal, S
    CHEMICAL PHYSICS LETTERS, 1999, 300 (1-2) : 125 - 130
  • [40] An extended coupled-cluster functional for molecular properties: study of an analytical and numerical approach
    Kumar, AB
    Vaval, N
    Pal, S
    CHEMICAL PHYSICS LETTERS, 1998, 295 (03) : 189 - 194