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Updated: Aug 14, 2026

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
Published on: May 27, 2020
Hartree-Fock orbitals for complex-scaled configuration interaction calculation of highly excited Feshbach resonances
Petra R Zdánská1, Nimrod Moiseyev
1Institute of Organic Chemistry and Biochemistry, Academy of Sciences of the Czech Republic, Flemingovo nam.2, 166 10 Prague 6, Czech Republic. petra.zdanska@uochb.cas.cz
Abstract:
We examine a complex-scaled configuration interaction [(CS)CI] for highly excited Feshbach resonances, where we study the 2s(2) resonance of helium as a test case. Sizable full-CI calculations are reduced by using a correctly defined minimum active space. We compare the convergence of the minimum active space for conventional Hartree-Fock (HF) orbitals obtained as solutions to Hermitian HF equations, to the convergence of minimum active space for complex orbitals obtained as solutions to complex-scaled HF equations. Ground-state optimized orbitals are compared to a simple modification of the HF method using the excited-state mean-field potential.
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