Regular approximated scalar relativistic correlated ab initio schemes:: applications to rare gas dimers

被引:23
作者
Faas, S
Van Lenthe, JH
Snijders, JG
机构
[1] Univ Utrecht, Debye Inst, Theoret Chem Grp, NL-3584 CH Utrecht, Netherlands
[2] Univ Groningen, Ctr Mat Sci, NL-9747 AG Groningen, Netherlands
关键词
D O I
10.1080/002689700417574
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
The ab initio scalar ZORA approach, which was previously tested within the context of numerical and basis set SCF calculations, is generalized to include electron correlation. The technical details of the method are investigated in calculations on the systems Ne-2, Ar-2, Kr-2 and Xe-2. For the weakly bonded rare gas dimers we calculated the bond lengths and well depths using the non-relativistic ZORA and scaled ZORA MP2 method. The relativistic effect on the potential energy minimum, obtained with the most accurate method (scaled ZORA) is shown to be very close to that of the Dirac-Fock MP2 method.
引用
收藏
页码:1467 / 1472
页数:6
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