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.
The Electronic Mean-Field Configuration Interaction method: II - Improving Guess Geminals
GRANUCCI, GIOVANNI
2007-01-01
Abstract
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.File in questo prodotto:
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