[CP2K:9010] Semiempirical method PM7

hut... at chem.uzh.ch hut... at chem.uzh.ch
Wed May 17 08:46:36 UTC 2017


as far as I know there is nobody planning to implement PM7.
It wouldn't be too hard, most of the work would be "typing" the
parameters and testing. The code changes for the adjusted functional
forms should be rather easy.


Juerg Hutter                         Phone : ++41 44 635 4491
Institut für Chemie C                FAX   : ++41 44 635 6838
Universität Zürich                   E-mail: hut... at chem.uzh.ch
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland

-----cp... at googlegroups.com wrote: -----To: cp2k <cp... at googlegroups.com>
From: mdsimula... at gmail.com
Sent by: cp... at googlegroups.com
Date: 05/16/2017 04:59PM
Subject: [CP2K:9010] Semiempirical method PM7

Hi all,

Does anyone know if the semiempirical method PM7 will be added to CP2K in the near future?

PM7 paper: http://link.springer.com/article/10.1007/s00894-012-1667-x/fulltext.html

What would it take to add the method?



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