[CP2K:3978] CP2K PM6 result does not consistent with MOPAC PM6

Bharat Sharma bharats... at gmail.com
Fri Aug 24 14:49:29 CEST 2012


Dear Hutter,

I did tests as you did, it works.
Thank you for your great support.

Sincerely,
Bharat Sharma

On Mon, Aug 20, 2012 at 4:00 AM, <hut... at pci.uzh.ch> wrote:

> Hi
>
> sorry first for my mixup of Ag and Au.
> I made a couple of quick checks. It seems that there are
> at least two minima within LSD PM6 for AgO.
> If you start with a bond distance of 1.0 you end up
> at a bond of 1.90 and Hf=134kcal. If you start with
> a bond distance of 3.0 you converge to d=2.03 and Hf=97.8kcal.
>
> Maybe you can map out the potential energy curve and see if there
> are any more minima.
>
> 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
> ---------------------------------------------------------------
>
> -----cp... at googlegroups.com wrote: -----
> To: cp... at googlegroups.com
> From: Bharat Sharma
> Sent by: cp... at googlegroups.com
> Date: 08/17/2012 07:52PM
> Subject: Re: [CP2K:3975] CP2K PM6 result does not consistent with MOPAC PM6
>
> 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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