[CP2K:9255] Re: Problem with Singlet and Triplet spin state calculation

[hut... at chem.uzh.ch]

Hi

you need to set the Keyword

UKS or LSD

at

CP2K_INPUT / FORCE_EVAL / DFT

for Triplet calculations.

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
---------------------------------------------------------------

-----cp... at googlegroups.com wrote: -----To: cp2k <cp... at googlegroups.com>
From: zuohen... at gmail.com
Sent by: cp... at googlegroups.com
Date: 07/25/2017 08:20AM
Subject: [CP2K:9255] Re: Problem with Singlet and Triplet spin state calculation

Hello, my friend.
Do you solve this problem now?I meet this problem too.
Thank you very much.
在 2012年7月4日星期三 UTC+8上午8:23:33，bharat写道：Dear Experts,
I am new to CP2K. I am testing my calculation accuracy in the CP2K for the small system. I calculated the singlet and triplet for ZnO. Finally I have found the SAME ENERGY AND BOND LENGTH. It seems that there is no difference between MULTIPLICITY 1 and 3 for this system. I have posted my INPUT file. Can you please give any IDEA why I got the same result.
Thank you in advance.
Sincerey,Bharat Sharma

&FORCE_EVAL  METHOD Quickstep  &DFT    MULTIPLICITY 1  # I have used 3 for triplet state    &QS      METHOD MNDO      &SE      &END
    &END QS    &SCF      SCF_GUESS ATOMIC    &END SCF     &END DFT  &SUBSYS    &CELL      ABC 20.0 20.0 20.0      PERIODIC NONE    &END CELL    &COORD Zn                -1.47619650    0.72649572    0.00000000 O                  0.22380350    0.72649572    0.00000000    &END COORD  &END SUBSYS&END FORCE_EVAL&GLOBAL
  PROJECT zno  RUN_TYPE GEO_OPT&END GLOBAL



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