Frequently Asked Questions

How should I cite PySoftK?

If you find PySoftK useful in your research please cite the following articles:

[1] Ziolek, Robert M., et al. “Conformational Heterogeneity and Interchain Percolation Revealed in an Amorphous Conjugated Polymer.” ACS nano (2022).

Known problems

Some users have reported problems while trying to use PySCF-semiempirical methods in Mac-OS. In this case, we recommend that the user re-install the packages (as indicated in PySCF-install) after the installation of PySoftK. This process is tried by PySoftK as part of the setup.py, however sometimes fails. Please be aware that also the extension module pyscf[geomopt] needs to be installed.