RagnarB83
Yes, that is a bug that I just fixed on the NEW branch. I also added the option in 'initial_orbitals of BlockTheory so that you can just specify : 'RKS',...
Great to hear. Would be happy to accept contributions. Functionality for rate constants would be great.
Hi Neil Thanks for reporting. It was a small bug in the pySCF interface that had gone unnoticed for a coupled of weeks. I just checked in a bugfix to...
Yes, there was a bug related to printing so changing printlevel would have worked. So this new error is related to the QM-program, xTB, failing to converge the SCF for...
**Regarding issue 1:** The PDB-file reading capabilities in ASH are now in hands of the OpenMM library that usually does a pretty good job of parsing information correctly. The issue...
Final question: So an active region is actually unrelated to QM/MM theory but relevant when doing typical QM/MM calculations. It simply refers to which atoms are active during a geometry...
Hi, the Turbomole interface unfortunately has yet to be properly finished and documented. I will try to get a working version going this week.
OK, I fixed the interface so that it works now in very basic fashion for simple DFT calculations. If you want to try it out, check out the NEW branch...
QM/MM support has been added.
The Turbomole interface has been documented: https://ash.readthedocs.io/en/latest/Turbomole-interface.html Be aware that the interface has not been well tested. Anyone attempting to use it, please report back.