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Research Center for Complex Molecular Systems and Biomolecules
Center for Biomolecules and Complex Molecular Systems   
Supported by the Ministry of Education, Czech Republic      
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Abstract of the article
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Hartree-Fock orbitals for complex-scaled configuration interaction calculation of highly excited Feshbach resonances.

Zdanska, P.; Moiseyev, N., Journal of Chemical Physics, 123 [19] 194105 (2005)

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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