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GAMESS truncates the digits in the output of ECP #4

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q-posev opened this issue Feb 28, 2022 · 0 comments
Open

GAMESS truncates the digits in the output of ECP #4

q-posev opened this issue Feb 28, 2022 · 0 comments

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@q-posev
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q-posev commented Feb 28, 2022 •
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GAMESS output file issue: the ECP values in the INPUT CARD contain more digits than in the ECP POTENTIALS (see for example data/thiophene.gms.out).

That's why the convert-from (via the resultsFile) picks the truncated ECP potential, which is propagated into the TREXIO file.
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