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Date: Tue, 06 Sep 2005 15:50:31 -0700
From: "Windus, Theresa L" <Theresa.Windus@pnl.gov>
Subject: [NWCHEM] RE: Problem with SO-ECP input
To: "Nuno A. G. Bandeira" <nuno.bandeira@ist.utl.pt>,
        zyzhang <zyzhang@stanford.edu>,
        NWChem list <nwchem-users@emsl.pnl.gov>
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Good suggestion.  It has been added in the spin-orbit part of the manual
and you should see it in the next version.

Theresa 

-----Original Message-----
From: owner-nwchem-developers@emsl.pnl.gov
[mailto:owner-nwchem-developers@emsl.pnl.gov] On Behalf Of Nuno A. G.
Bandeira
Sent: Tuesday, August 30, 2005 5:28 PM
To: zyzhang; NWChem list
Subject: Re: Problem with SO-ECP input

I have tried it and it works this time. I would perhaps suggest that the
NWChem team write in the user manual that the SO option is not
compatible with Coulomb fitting.

zyzhang wrote:

> Could you please try it without fitting basis set? I didn't consider 
> the fitting basis set explicitly. The so code may not work with charge
fitting.
> 
> -----Original Message-----
> From: owner-nwchem-users@emsl.pnl.gov
> [mailto:owner-nwchem-users@emsl.pnl.gov] On Behalf Of Nuno A. G. 
> Bandeira
> Sent: Tuesday, August 30, 2005 11:58 AM
> To: NWChem list
> Subject: Problem with SO-ECP input
> 
> Hello,
> 
> I have tried running this test file for a SO-DFT computation but it 
> ends with a bizarre error message:
> 
> C:\NWChem>C:\NWChem\bin\nw32.exe ThF4.nw  1>ThF4.out
>   Message from datlog : logic arrays too small,lpar4=           9 
>      0
>   Message from datlog : take set of parameters with lpar4=          10
>             0
>   Message from datlog :  make this change in PREPINT2            0 
>       0
>   Message from datlog :  execution stoped            0           0
> forrtl: severe (157): Program Exception - access violation
> Image              PC        Routine            Line        Source
> nw32.exe           01B0879A  Unknown               Unknown  Unknown
> nw32.exe           006ED040  ERRQUIT                   141  errquit.F
> nw32.exe           016D82C2  DATLOG                    130  d_datlog.F
> nw32.exe           01668028  PREPINT2                   91  prepint.F
> 
> 
> Does anyone know what the program's complaining about ?
> 
> The density fitting sets were created using Gaussian's Auto option.
> 
> any help appreciated,
> 


--
Nuno A. G. Bandeira, AMRSC
Graduate researcher and molecular sculptor Inorganic and Theoretical
Chemistry Group, Faculty of Science University of Lisbon - C8 building,
Campo Grande,
1749-016 Lisbon,Portugal
http://cqb.fc.ul.pt/intheochem/nuno.html
Doctoral student @ IST,Lisbon
--