Specifying maximum angular momentum in DFTB calculations.

Bastian Schaefer bastian... at gmail.com
Mon Jun 29 11:57:36 UTC 2015


Hi,

is it possible to specify the maximum angular momentum (s, p, d e, f,....) 
used for the valence orbitals in DFTB calculations?

Best,
Bastian
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20150629/904a66a8/attachment.htm>


More information about the CP2K-user mailing list