exa-analytics / exatomic

A unified platform for theoretical and computational chemists
https://exa-analytics.github.io/exatomic
Apache License 2.0
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Find values in Gaussian FChk and ADF TAPE21 #278

Open herbertludowieg opened 1 year ago

herbertludowieg commented 1 year ago

Is your feature request related to a problem? Please describe. Gaussian and ADF have a utility to transform the binary scratch files that they generate into an ASCII format that has higher precision and we can subsequently parse. We have already created parsers for such files, but there is some more work to be done so we can find some extra values.

We should expand the parsing for these values as they have higher precision than those in the standard output.