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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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Generalize the Gaussian frequency parser and add nmr shielding tensor parser #148

Closed herbertludowieg closed 5 years ago

herbertludowieg commented 5 years ago

Is your feature request related to a problem? Please describe. I find a bit frustrating that we cannot use the normal gaussian output from a geometry optimization followed by a frequency analysis. Also, it would be pretty nice if we could extract the frequency displacements with the higher precision when we specify the HPModes keyword.

Describe the solution you'd like Design the program to take a more generalized output and extract the data. I want to implement a nmr shielding tensor parser that already exists in the Fchk parser, but I do not have a bearing on the units they use in the .fchk files.

Describe alternatives you've considered Use the Fchk instead, but there are some issue like if you don't properly save the information and then have to re-do the frequency calculation.

herbertludowieg commented 5 years ago

closed by the VROA PR