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Updated: Jun 27, 2026

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
Published on: April 8, 2020
Calculation of vibrational energy of molecule using coupled cluster linear response theory in bosonic representation:
Subrata Banik1, Sourav Pal, M Durga Prasad
1Physical Chemistry Division, National Chemical Laboratory, Pune 411008, India.
Abstract:
Vibrational excited state energies have been calculated using vibrational coupled cluster linear response theory (CCLRT). The method has been implemented on formaldehyde and water molecule. Convergence studies have been shown with varying the cluster operator from S(4) to S(6) as well as the excitation operator from four bosons to six bosons. A good agreement with full configuration interaction results has been observed with S(6) truncation at coupled-cluster method level and six bosonic excitations at CCLRT level.
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