CC-R12, A CORRELATION CUSP CORRECTED COUPLED-CLUSTER METHOD WITH A PILOT APPLICATION TO THE BE2 POTENTIAL CURVE

被引：211

作者：

NOGA, J

KUTZELNIGG, W

KLOPPER, W

机构：

[1] RUHR UNIV BOCHUM, LEHRSTUHL THEORET CHEM, W-4630 BOCHUM, GERMANY

[2] SLOVAK ACAD SCI, INST INORGAN CHEM, CS-84236 BRATISLAVA, CZECHOSLOVAKIA

来源：

CHEMICAL PHYSICS LETTERS | 1992年 / 199卷 / 05期

关键词：

D O I：

10.1016/0009-2614(92)87034-M

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 concept of wavefunctions with linear r12 terms is combined with the coupled-cluster Ansatz at the CCSD and CCSD[T] (formerly CCSD + T (CCSD) ) levels. Difficult integrals are avoided by means of completeness insertions in the "standard approximation". A new integral package is used and the "orbital-invariant" formalism is implemented. Applications to the Be atom and the Be2 molecule on the CCSD and CCSD[T] levels are described. With r12 terms the convergence to the basis set limit is much faster than without these.

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收藏

页码：497 / 504

页数：8

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