Improving Guess Geminals for the Geminal Mean Field Configuration Interaction Method

Details Improving Guess Geminals for the Geminal Mean Field Configuration Interaction Method Improving Guess Geminals for the Geminal Mean Field Configuration Interaction Method

2007-10-10

arxiv.org/abs/0710.2094v1

Chemical Physics Letters 450 (2007) 151

Physics

Chemical Physics

Scientific paper

10.1016/j.cplett.2007.10.107

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.

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