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…basis), as well as left (in AO basis). Saving Dyson orbitals and excitation energies to fobj for each fragment. Compatible with QChem 6.2
… well as reconstructing the full hij (Dyson orbital) in the AO basis. TO DO: better comments and aesthetic fixes
…ary to set up QChem's scratch. TO DO: move outside of __init__
…m to run EOM-IP calculations for each fragment. Currently only minimal basis sets are supported (git add mbe.py TO DOgit add mbe.py ). Compatible with QChem 6.2.
…states is done in the MO basis (using the left Dyson orbitals).
…e_averaged Merge main into my branch
…out bug (when N_AO > 100). Also made minor changes to hij_full(). We are currently not performing any excited state matching between fragments, and computing dyson_ip_full for all possible occupied orbitals.
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Developing averaged excited state BE, with EOM-IP solver. Current method is based on reconstructing full system EOM-IP Dyson orbitals.