Marc de Wergifosse
Marc de Wergifosse
@cbannwarth you added those options, do you know if this is possible? Regarding xtb molden file, I suppose you mean exporting a molden file from the regular xtb program and...
> I have not tried this for xtb4stda, yet, just for stda. > W.r.t. the molden files. You can set -al, -be, and -ax according to the sTDA-xTB paper >...
> Hi, I also compiled on MacOS using ninja build_gcc and it worked after I made a few changes in the code (mostly did not accept == for comparison and...
This is what I was thinking and want you to check for... GFN1 is failing as well.
Hi! Is there anyone checking issues down here or should I contact Stefan directly for these ? Many thanks Marc
Hi Albert, issues reported by Ulysse are very important for his thesis. Can you on your side have a look to the 1032? Many thanks
On OS X catalina with gcc, this is not working at all. This is an example: ``` lowest CSF states eV nm excitation i->a eV 1****** -0.0 1 -> 176...
Yes Pierre It is not working. So use the normal version instead for the moment. ;)
First, xtb4stda has not the same Hamiltonian with respect to xtb and uses a different basis set more fitted to excited state properties. Thus, these two methods are different. Second,...
Yes, the project is still up but they are no plan to include lanthanides any time soon...