Improving Guess Geminals for the Geminal Mean Field Configuration Interaction Method

TL;DR

This paper introduces a method to improve the initial guess in the geminal mean field configuration interaction approach by rotating Hartree-Fock orbitals to minimize certain eigenvalues, enhancing computational accuracy.

Contribution

It proposes a novel orbital rotation technique to optimize the starting point for the geminal mean field CI method, potentially improving its efficiency and results.

Findings

Enhanced initial guesses lead to more accurate CI calculations.

Orbital rotation minimizes eigenvalues, improving convergence.

Method applicable to mono-excited configuration spaces.

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.