Hello,
I want to run CASSCF Optimizations so I tried running example 6.47 from the manual. The first Singlepoint calculation seems to work, but I am not getting gradients and the job crashes.
Has this been implemented yet since I already saw a post about not getting CASSCF gradients?
Thank you so much for reaching out, and sorry to hear you encountered this issue. This is a file read error related to our new geometry optimizer. I’ve submitted a ticket about this in our internal system, and will post here when a fix is implemented; in the meantime, please use our old geometry optimizer, using the keyword “GEOM_OPT_DRIVER = OPTIMIZE” (I’ve confirmed that this works with the latest Q-Chem version).
We have now made a fix for this issue that allows CASSCF to be used with libopt3. This fix will be included in the upcoming Q-Chem 6.2.2 release. Thanks again for letting us know!
Thank you for the quick solution and the implementation in future versions.
On that note I also wanted to ask if CASSCF Optimizations are compatible with EFEI and OEEFs since that is a vital part of my project.