Kazufumi Ohkawa
Kazufumi Ohkawa
そこでいいと思います。
Basis sets are not basis, so you'd better change option name as well.
Hi HenriqueCSJ, I added the multiplicity option to the energy and optimize methods. But I haven't tested it yet. Please let me know if there is a bug or if...
Add the cache option to the method. and if that option is False, delete all related files. def some_method(cache=False)
This is wrong. There is no ddikick.exe in pre-compiled binary. ----- Hi timhockswender, Thank you for letting me know. I'll fix this bug later, but the simple workaround is to...
Dear timhockswender and kmsherbert, Sorry for the delay in replying, it took me a while to figure it out since the code is 10 years old. g.run(mol, use_rungms=True) uses the...
I merged the PR from kmsherbert and upload the latest version as 0.6.7. https://pypi.org/project/pygamess/ Let me know if there are any problems. Thanks, Kzfm