화학공학소재연구정보센터
Chemical Physics Letters, Vol.347, No.4-6, 499-504, 2001
A comparison of excited state properties for iterative approximate triples linear response coupled cluster methods
A computational study of the potential energy curves of the (1)Pi state of BH, (1)Pi state of CH+, (1)Sigma (u) and (1)Pi (u) states of C-2, (1)Pi state of CO, and (1)Pi (g) and (1)Sigma (-)(u) states of N-2 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+.