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Updated: Aug 23, 2026

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
Published on: April 8, 2020
Fock space multireference coupled cluster calculations based on an underlying bivariational self-consistent field on
Y Sajeev1, Manoj K Mishra, Nayana Vaval
1Theory Group, Physical Chemistry Division, National Chemical Laboratory, Pune 411 008, India.
Abstract:
The Fock space multireference coupled cluster based on an underlying bivariational self-consistent field is applied to the problem of computing complex energy associated with Auger and shape resonances in e-atom scattering. It is concluded that the Fock space multireference coupled cluster based on a bivariational self-consistent field provides a useful and practical approach to calculation of resonance parameters. Numerical results are presented for the 2P shape resonance of Mg and Auger 1 s(-1) hole of Be.
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