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Updated: Jun 2, 2026

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
Published on: April 8, 2020
Jastrow correlated and quantum Monte Carlo calculations for the low-lying states of the carbon atom
P Maldonado1, A Sarsa, E Buendía
1Departamento de Física, Campus de Rabanales Edif. C2, Universidad de Córdoba, Córdoba, Spain.
Abstract:
Different computational methods are employed to calculate excitation energies of the carbon atom. Explicitly correlated wave functions have been obtained in a Variational Monte Carlo calculation. Fixed node Diffusion Monte Carlo calculations for the lowest energy excited states of a given symmetry are reported. A systematic and quantitative analysis of the performance of the different schemes in the calculation of the excitation energy of up to 27 excited states of the carbon atom is carried out. The quality of the different methods have been studied in terms of the deviation with respect to the experimental excitation energies. A good agreement with the experimental values has been reached.
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