The importance of including dynamic electron correlation in ab initio calculations

被引:231
|
作者
Borden, WT [1 ]
Davidson, ER [1 ]
机构
[1] INDIANA UNIV,DEPT CHEM,BLOOMINGTON,IN 47405
关键词
D O I
10.1021/ar950134v
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
引用
收藏
页码:67 / 75
页数:9
相关论文
共 50 条
  • [41] Ab Initio Calculations of Oxosulfatovanadates
    Froeberg, T.
    Johansen, H.
    Acta Chemica Scandinavica, 50 (11):
  • [42] Ab initio calculations of clusters
    Weigend, F
    CFN LECTURES ON FUNCTIONAL NANOSTRUCTURES, VOL 1, 2005, 658 : 205 - 219
  • [43] Ab initio calculations of oxosulfatovanadates
    Froberg, T
    Johansen, H
    ACTA CHEMICA SCANDINAVICA, 1996, 50 (11): : 961 - 966
  • [44] Ab initio calculations of fullerenes
    Scuseria, GE
    SCIENCE, 1996, 271 (5251) : 942 - 945
  • [45] Boron in ab initio calculations
    Boustani, I
    Quandt, A
    COMPUTATIONAL MATERIALS SCIENCE, 1998, 11 (02) : 132 - 137
  • [46] THEORETICAL AB-INITIO CALCULATIONS OF THE ELECTRON-AFFINITY OF THYMINE
    OYLER, NA
    ADAMOWICZ, L
    CHEMICAL PHYSICS LETTERS, 1994, 219 (3-4) : 223 - 227
  • [47] Electron and phonon properties of noncentrosymmetric RhGe from ab initio calculations
    Magnitskaya, Maria
    Chtchelkatchev, Nikolay
    Tsvyashchenko, Anatoly
    Salamatin, Denis
    Lepeshkin, Sergey
    Fomicheva, Liudmila
    Budzynski, Mieczyslaw
    JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS, 2019, 470 : 127 - 130
  • [48] Ab initio real space calculations of electron energy loss spectra
    Sorini, A. P.
    Rehr, J. J.
    Jorissen, K.
    ELECTRON MICROSCOPY AND MULTISCALE MODELING, PROCEEDINGS, 2008, 999 : 47 - 52
  • [49] Ab initio calculations of electron affinity and ionization potential of carbon nanotubes
    Buonocore, F.
    Trani, F.
    Ninno, D.
    Di Matteo, A.
    Cantele, G.
    Iadonisi, G.
    NANOTECHNOLOGY, 2008, 19 (02)
  • [50] Ab initio calculations of the electron structure of the superconductor MgB2
    Gonzalez, RN
    Serrato, AR
    REVISTA MEXICANA DE FISICA, 2002, 48 (05) : 391 - 396