Energy differences between multielectron atoms (H to Ne) with non-integer nuclear charges using SCF methods and AIT
Description
Energy difference predictions for multi-electron atoms: for the basis set def2-TZVP and the basis functions of the reference atom xenon, self-consistent field (SCF) energy differences between an atom's initial charge and an atom of final charge have been calculated using the unrestricted Hartree-Fock method of PySCF. Each energy difference is complemented by the prediction of the same difference using the Alchemical Integral Transform (AIT), given in separate perturbative orders 1,2,3,4,5.
Resources
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http://data.europa.eu/88u/dataset/oai-zenodo-org-6779769 |
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http://data.europa.eu/88u/dataset/oai-zenodo-org-6779769 |
Tags
- alchemy
- apdft
- alchemical-integral-transform