화학공학소재연구정보센터
Journal of Chemical Physics, Vol.116, No.12, 4773-4776, 2002
Analytic second derivatives for the full coupled-cluster singles, doubles, and triples model: Nuclear magnetic shielding constants for BH, HF, CO, N-2, N2O, and O-3
An implementation of analytic second derivatives for the coupled-cluster singles, doubles, and triples (CCSDT) model is reported and applied to the calculation of nuclear magnetic shielding constants of BH, HF, CO, N-2, N2O, and O-3. The CCSDT calculations yield further evidence for the high accuracy provided by chemical shift calculations employing the coupled-cluster singles, doubles (CCSD) approach augmented by a perturbative triples correction [CCSD(T)].