화학공학소재연구정보센터
Chemical Physics Letters, Vol.353, No.3-4, 317-323, 2002
Application of the transcorrelated Hamiltonian to the linearized coupled cluster singles and doubles model
Explicitly correlated calculations using the transcorrelated Hamiltonian are performed at the level of linearized coupled cluster (LCC) theory. Two different reference functions are employed in the calculations and the results are compared with those of the conventional LCC. The application to the water molecule shows a markedly better convergence of the correlation energies when the transcorrelated Hamiltonian is used than in the conventional approach. We also present results for some other ten-electron systems, Ne, HF, NH3, and CH4. (C) 2002 Published by Elsevier Science B.V.