·
17 commits
to main
since this release
Added
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skexp: a script that generates STO exponents for a given atomic number
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approximate average local potential and effective orbital energies
(to validate the asymptotic behavior of newly implemented functionals) -
useful error message for valence shell misconfigurations
Changed
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allow for element names matching the pattern [a-z][a-z0-9_] (ignoring case)
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substitute the deprecated distutils module
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disable parsing multiple configuration files due to broken backend
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modernization of the mixers
Fixed
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fraction of EXX not correctly propagated to sktwocnt for B3LYP
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the maximum value for the principle quantum number did not include 7