A new diagnostic for open-shell coupled-cluster theory

被引：80

作者：

Leininger, ML ^{[1
]}

Nielsen, IMB

Crawford, TD

Janssen, CL

机构：

[1] Sandia Natl Labs, Livermore, CA 94551 USA

[2] Virginia Polytech Inst & State Univ, Dept Chem, Blacksburg, VA 24061 USA

来源：

CHEMICAL PHYSICS LETTERS | 2000年 / 328卷 / 4-6期

关键词：

D O I：

10.1016/S0009-2614(00)00966-0

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：

We present a new diagnostic for open-shell coupled-cluster theory, readily computed from the single substitution amplitudes in the CCSD wavefunction. The new diagnostic, D-1(ROCCSD), is designed to be comparable to the previously proposed D-1(CCSD) diagnostic. Unlike other approaches, the D-1 diagnostics are independent of system size and have the same invariance properties as the energy with respect to orbital rotations. Calibration of the D-1(ROCCSD) diagnostic on 34 molecular systems indicates that for Values of D-1(ROCCSD) of 0.025 or below the quality of the CCSD results are, in general, excellent, whereas values larger than 0.025 signal inadequacies in the CCSD approach. (C) 2000 Elsevier Science B.V. All rights reserved.

引用

页码：431 / 436

页数：6

共 24 条

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