Webinar 43 by Felix Plasser: New Analysis Tools for Excited-State Quantum Chemistry: The libwfa Library in Q-Chem

Please post any questions here.

Felix, thank you for the webinar. I really enjoyed your talk. You mentioned that figuring out compatibility between Q-Chem and TheoDORE versions is rather tricky for the user. Do you have a compatibility table between Q-Chem releases (5.2.X, 5.3.X, and so on) and specific versions of TheoDORE?

Evgeny

Hi I guess, it goes something like this:

  • Q-Chem 4.x - TheoDORE 1.7
  • Q-Chem 5.0/5.1 - TheoDORE 2.0
  • Q-Chem 5.2/5.3 - TheoDORE 2.1 (but I am not quite sure if these Q-Chem versions will produce everything needed)
  • Q-Chem 5.4 - TheoDORE 2.2 (this has some more extended functionality which should all work again)

Generally speaking, TheoDORE should be backwards compatible with older Q-Chem versions. If this is not the case, then it would be good to file a bug report with TheoDORE.

Then, there are two more things to consider. TheoDORE also has a lightweight libwfa interface. This only looks at the .om files and does not parse the standard output. This should work even if the full ADC/TDDFT interface fails. And, finally, one can parse the fchk file.

Some more info here:
TheoDORE/Q-Chem

Sorry, it is more complicated than you’d think :wink: But I guess the best way to get this up and running is if people send there bug reports to the TheoDORE forum or to Q-Chem.