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

hut... at chem.uzh.ch hut... at chem.uzh.ch
Mon Jan 18 10:07:49 CET 2016


Hi

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

regards

Juerg
--------------------------------------------------------------
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
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-----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:

https://openi.nlm.nih.gov/detailedresult.php?img=3524253_pone.0049849.g009&req=4




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