Title of article
A comparison of excited state properties for iterative approximate triples linear response coupled cluster methods
Author/Authors
Sattelmeyer، نويسنده , , Kurt W. and Stanton، نويسنده , , John F. and Olsen، نويسنده , , Jeppe and Gauss، نويسنده , , Jürgen، نويسنده ,
Issue Information
روزنامه با شماره پیاپی سال 2001
Pages
6
From page
499
To page
504
Abstract
A computational study of the potential energy curves of the 1Π state of BH, 1Π state of CH+, 1Σu and 1Πu states of C2, 1Π state of CO, and 1Πg and 1Σ−u states of N2 is carried out with the CC3 and CCSDT-3 corrections to EOMEE-CCSD. Good agreement in structure, vibrational frequencies, and excitation energies of these iterative triples-corrected methods with respect to experiment is found for most of these examples. However, deficiencies in the approximate treatment of triples is evident for BH and CH+.
Journal title
Chemical Physics Letters
Serial Year
2001
Journal title
Chemical Physics Letters
Record number
1778216
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