화학공학소재연구정보센터
Chemical Physics Letters, Vol.318, No.1-3, 168-172, 2000
Molecular properties using bi-orthogonal functional: a de-coupled scheme
A new scheme to solve the cluster and derivative cluster amplitudes of the extended coupled-cluster method is presented. Using this approximate scheme, in which cluster amplitudes are solved in a de-coupled manner, molecular properties up to first hyperpolarizability have been calculated. As a test study we present the results for HF and H2O in Sadlej's basis set.