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Parsing of energy data group #6

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davidwaroquiers opened this issue Jul 8, 2021 · 0 comments
Open

Parsing of energy data group #6

davidwaroquiers opened this issue Jul 8, 2021 · 0 comments

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@davidwaroquiers
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When running an SCF calculation and then a higher-order calculation (e.g. MP2), the energy data group contains lines with 3 and 4 energies respectively. What should we do with this ?
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@davidwaroquiers