[CP2K:526] PM3 broken for Tl/Pb/Bi; also new SE parameters available

[Teodoro Laino]

[crosspost from berlios]

Hi radsci,

I talked with Juerg and the problem for element of the 6th period  
(and higher) is that we don't implement STO-6G for n>=6 (we use  
STO-6G for the construction of the semi-empirical density matrix,  
while MOPAC uses directly the slater functions).

Regarding lanthanides sparkles are not implemented in cp2k at the  
moment.
Please consider these as unimplemented features. Maybe in the future  
there will be the chance of upgrading this part of the code.

Thanks
teo

On 8 Jan 2008, at 09:18, radsci wrote:

>
> [crosspost from berlios]
>
> Bug #12871, was updated on 2008-Jan-07 04:21
> Here is a current snapshot of the bug.
>
> Project: CP2K development
> Category: None
> Status: Open
> Resolution: None
> Bug Group: None
> Priority: 5
> Submitted by: radsci
> Assigned to : jgh
> Summary: PM3 broken for Tl/Pb/Bi; also new SE parameters available
>
> Details: this was for 20070928 source; I didn't see mention of this in
> the changelog.
>
> Possible clues:  In PC-GAMESS, these elements also have problems for
> PM3, but SCF energies work;
>  gradients do not; the error is reported as PQN=6 not working with
> STO-6G (principal quantum
>  number??.)  mopac7 (via ghemical in knoppix5.1.1) doesn't have any
> problem with these elements.
>
> Also, there are new parameters for lanthanides in the mopac 7.1 source
> (elements 57-71 as
>  trivalent sparkles for AM1, Titanium in PM3, see openmopac.org) and
> also RM1, a reparameterization of AM1.
>   These look like they would be useful additions.  See:
>
> lanthanides:
> http://www.sparkle.pro.br/
>
> RM1
> http://www.rm1.sparkle.pro.br/
>
> RM1 parameters:
> http://www.mrw.interscience.wiley.com/suppmat/0192-8651/suppmat/ 
> 2006/jws-jcc.20425.pdf
>
> Thanks.
>
>
> ==================================
>
> Follow-Ups:
>
> ===
> Date: 2008-Jan-07 04:35
> By: tlaino
>
> Comment:
> Hi Radsci (??),
> two comments:
>
> (1) please provide always an input file (that you think it may not
> work)
> (2) I would highly suggest to post your problem on the google mailing
> list
> (http://groups.google.com/group/cp2k). There's much more activity over
> there than on berlios. Use
>  that group also for possible bug reports. you may get a faster reply!
>
> Regarding your specific problem is possible that for STO is not
> available the expansion for n=6
>  (Juerg can comment more on that).
> Regarding lanthanides keep in mind that the semiempirical model in
> cp2k allows only the use of s
>  and p orbitals (no d or f at the moment!).
> The model RM1 is already present in the latest "versions".
>
> Hope this helps
> Teo
> -------------------------------------------------------
> ===
>
>
>
>
> Date: 2008-Jan-08 00:00
> By: radsci
>
> Comment:
> Hi Teo-
>
> The lanthanide parameters are actually AM1/PM3 sparkles, all for
> trivalent states, and don't use
>  d- or f-orbitals.
>
> Input for TlH2Me and output error message, also input for InH2Me which
> works without problem
>  follow.
>
> I shall crosspost this to groups.google.
>
> Thanks,
> radsci.
> ================================
> &GLOBAL
>   PROGRAM Quickstep
>   PROJECT TlH2Me0m1PM3gc10cs4
>   RUN_TYPE GEO_OPT
> &END GLOBAL
>
> &FORCE_EVAL
>   &DFT
>     &QS
>       METHOD PM3
>     &END QS
>     &SCF
>       SCF_GUESS ATOMIC
>     &END SCF
>   &END DFT
>   &SUBSYS
>     &CELL
>       ABC 20.0 20.0 20.0
>       UNIT ANGSTROM
>       PERIODIC NONE
>     &END CELL
>     &COORD
>  Tl        0.31988        0.62776       -0.15078
>   C       -0.26122       -0.63165       -0.19710
>   H        1.56724        1.00197        0.30565
>   H       -0.27708        1.86432       -0.01383
>   H       -0.34193       -0.37415        0.96466
>   H       -1.28841       -0.87660       -0.59022
>   H        0.28152       -1.61164       -0.31837
>     &END COORD
>   &END SUBSYS
> &END FORCE_EVAL
>
>
> ================================
>
>  *****************************************************
>  *** ERROR in FUNCTION exp_radius (MODULE qs_util) ***
>  *****************************************************
>
>  *** The Gaussian function exponent is zero ***
>
>
>  ===== Routine Calling Stack =====
>
>             3 qs_init_subsys
>             2 quickstep_create_force_env
>             1 CP2K
>
>  CP2K| Stopped by process
> number                                               0
>  CP2K| Abnormal program termination
>
>
> ================================
>
> &GLOBAL
>   PROGRAM Quickstep
>   PROJECT InH2Me0m1PM3gc10cs4
>   RUN_TYPE GEO_OPT
> &END GLOBAL
>
> &FORCE_EVAL
>   &DFT
>     &QS
>       METHOD PM3
>     &END QS
>     &SCF
>       SCF_GUESS ATOMIC
>     &END SCF
>   &END DFT
>   &SUBSYS
>     &CELL
>       ABC 20.0 20.0 20.0
>       UNIT ANGSTROM
>       PERIODIC NONE
>     &END CELL
>     &COORD
>  In        0.31988        0.62776       -0.15078
>   C       -0.26122       -0.63165       -0.19710
>   H        1.56724        1.00197        0.30565
>   H       -0.27708        1.86432       -0.01383
>   H       -0.34193       -0.37415        0.96466
>   H       -1.28841       -0.87660       -0.59022
>   H        0.28152       -1.61164       -0.31837
>     &END COORD
>   &END SUBSYS
> &END FORCE_EVAL
>
>
>
>
> -------------------------------------------------------
>
>
> >