Improving Guess Geminals for the Geminal Mean Field Configuration Interaction Method
classification
⚛️ physics.chem-ph
quant-ph
keywords
configurationinteractionfieldgeminalguessmeanmethodallows
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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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