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

[Bharat Sharma]

Dear Hutter,

Thank you for your reply.

Au parameters are correct as reported in paper. I started the calculation
with the Ag-O distance of 2.03Angstrom both in CP2K and MOPAC (simply same
initial geometry). The uptimized bond length of Ag-O from CP2K is 1.90 A
where as from MOPAC is 2.03A which is consistent with PM6 results in "AM1*
parameters for palladium and silver, J Mol Model (2011) 17:2585–2600)".

I did not one shot energy calculation with Ag-O distance of 2.03A in CP2K
but the heat of formation is 135.7645 kcal/mole but from MOPAC is
98.21kcal/mole.

I did the test calculation of AgH+, Ag(NH3)4+, AgF from both in CP2K and
MOPAC but results are fairly similar( error ~ or less 1 kcal/mole).

In all test calculations, the initial geometries for CP2K and MOPAC are
same.

Thank you.

Sincerely,
Bharat Sharma

On Fri, Aug 17, 2012 at 7:36 AM, <hut... at pci.uzh.ch> wrote:

> 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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