Improving Guess Geminals for the Geminal Mean Field Configuration Interaction Method
Chemical Physics
2007-12-05 v1 Quantum Physics
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-excitated configurations from a given orbital allows one to construct a better starting guess for the geminal mean field configuration interaction method.
Cite
@article{arxiv.0710.2094,
title = {Improving Guess Geminals for the Geminal Mean Field Configuration Interaction Method},
author = {Patrick Cassam-Chenaï and Giovanni Granucci},
journal= {arXiv preprint arXiv:0710.2094},
year = {2007}
}