[CP2K:7312] Re: PM6D3H+, PM7, PM7-TS

hut... at chem.uzh.ch hut... at chem.uzh.ch
Mon Jan 18 09:07:49 UTC 2016


thank you for pointing us to this new development. Unfortunately,
there is currently nobody in my group that works on such a project.


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: E R 
Sent by: cp... at googlegroups.com
Date: 01/12/2016 10:20PM
Subject: [CP2K:7312] Re: PM6D3H+, PM7, PM7-TS

Also worth adding that GAMESS  doesn't seem to have linear scaling scf.  I would imagine it would be quite useful to have this combination so that an accurate low-cost method is implemented in a freely available code.  

Any comments from developers?

It would be interesting to compare the resulting combination to:



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