화학공학소재연구정보센터
Chemical Physics Letters, Vol.450, No.1-3, 151-155, 2007
The electronic mean field configuration interaction method: II -Improving guess geminals
The purpose of this Letter is to show that a rotation of Hartree-Fock canonical orbitals which minimizes the lowest eigenvalues of a configuration interaction calculation limited to the mono-excited configurations from a given orbital allows one to construct a better starting guess for the geminal mean field configuration interaction method. (C) 2007 Elsevier B.V. All rights reserved.