[CP2K:3974] CP2K PM6 result does not consistent with MOPAC PM6

[hut... at pci.uzh.ch]

Hi

I quickly checked, the Au parameters should be correct.
Can you make some additional tests? For example is the optimized
geometry the same? What is the difference in energy for a given
geometry?
Are the results correct for other molecules containing these
atomic types?

regards

Juerg Hutter 

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

-----cp... at googlegroups.com wrote: -----
To: cp... at googlegroups.com
From: bharat 
Sent by: cp... at googlegroups.com
Date: 08/16/2012 04:21PM
Subject: [CP2K:3974] CP2K PM6 result does not consistent with MOPAC PM6

Dear Experts,

I did the semiempirical calculation with PM6 for the small system of AgO. CP2K gives the Heat of formation of 134.9850424864 kcal/mol whereas MOPAC gives the 98.21606 kcal/mol. The experimental Heat of formation is about 53.0 kcal/mol.

I do not know why CP2K can not reproduce the same result as MOPAC.

Can anybody help me to figure out, what wrong is going on in CP2K calculation.

My simple input is following.

Thank you in advance.

Sincerely,
Bharat Sharma

&FORCE_EVAL
  METHOD Quickstep
  &DFT
   CHARGE 0
   LSD T
    &QS
      METHOD PM6
      &SE
       ANALYTICAL_GRADIENTS F
      &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
 O                 -2.48815585    0.31201747    0.00696372
 Ag                -4.60495278    0.41447825    0.06239400
    &END COORD
  &END SUBSYS
&END FORCE_EVAL
&MOTION
  &GEO_OPT
   MAX_ITER 5000
  &END GEO_OPT
&END MOTION
&GLOBAL
  PROJECT AgO
  RUN_TYPE GEO_OPT
&END GLOBAL  
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