화학공학소재연구정보센터
Chemical Physics Letters, Vol.435, No.1-3, 29-33, 2007
The EOM-CC studies of low-lying electronic states of NO-2, CCl2 and OF2+
The equation-of-motion single-reference coupled-cluster (EOM-CC) method was combined with the aug-cc-pVTZ basis set to obtain the geometries and excitation energies of an extensive set of low-lying excited states of NO2-, CCl2 and OF2+, which was previously studied by the multireference MRSDCI/DZ+P approach. The EOM-CC/aug-cc-pVTZ strategy yielded results close to the MRSDCI/DZ+P data and the experiment, which warrants its application for estimating unavailable experimental values. (c) 2006 Elsevier B.V. All rights reserved.