[CP2K:3601] Bi-radical molecular calculations

hut... at pci.uzh.ch hut... at pci.uzh.ch
Fri Nov 18 10:17:14 CET 2011


Hi

have a look into the following method

 CP2K_INPUT / FORCE_EVAL / DFT / LOW_SPIN_ROKS

it might be what you are looking for.

regards

Juerg

--------------------------------------------------------------
Juerg Hutter                         Phone : ++41 44 635 4491
Physical Chemistry Institute   FAX   : ++41 44 635 6838
University of Zurich               E-mail:  hut... at pci.uzh.ch
Winterthurerstrasse 190
CH-8057 Zurich, Switzerland
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-----cp... at googlegroups.com wrote: -----
To: cp2k <cp... at googlegroups.com>
From: "Ross, Sun" 
Sent by: cp... at googlegroups.com
Date: 11/15/2011 01:54PM
Subject: [CP2K:3601] Bi-radical molecular calculations

Dear developers,
I am wondering is it possible to carry on bi-radical calculations
with cp2k using BLYP functional and DZVP-GTH basis?

Thanks in advance and looking forward to your reply.

Best regards

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