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Date: Wed, 20 Sep 2006 23:09:02 +0400
From: Victor Belousov <vihtor@don.tula.net>
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To: "DeJong, Wibe A" <Wibe.DeJong@pnl.gov>
CC: nwchem-users@emsl.pnl.gov
Subject: Re[2]: [NWCHEM] Problem with NMR shieldings calculation
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Bert,

I use prebuild version.
Yes, it seems to me, that problem rather because of some system inconsistency.
Do you think that I need to compile my own one?

Thanks to all for quick replies.

Victor

P.S. I have tried to calculate NMR for TMS and got the same error.

> Victor,

> Are you using prebuild binaries or your own build? 

> Thanks,

> Bert 
>  

> -----Original Message-----
> From: owner-nwchem-developers@emsl.pnl.gov
> [mailto:owner-nwchem-developers@emsl.pnl.gov] On Behalf Of Victor
> Belousov
> Sent: Wednesday, September 20, 2006 11:18 AM
> To: nwchem-users@emsl.pnl.gov
> Subject: [NWCHEM] Problem with NMR shieldings calculation

> Dear NWChem users,

> when I tried to calculate NMR shieldings of water molecule with
> following input (I use NWChem 4.7 binaries under WinXP):

> ///////////////////////////////////////////////////////////////
> echo
> start h2o.scf

> geometry units au
>  O 0       0        0
>  H 0       1.430   -1.107
>  H 0      -1.430   -1.107
> end


> basis
>   O library 6-31g*
>   H library 6-31g*
> end

> property
> shielding
> end

> dft
> XC b3lyp
> end

> task dft property
> //////////////////////////////////////////////////////////////

> after successful DFT single point I got error:

> ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
>           -----------------------------------------
>           Chemical Shielding Tensors (GIAO, in ppm)
>           -----------------------------------------

> 0:0:ga_inquire: 2D API cannot be used for array dimension:: 3 Error 3,
> process 0:

> +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

> What I do wrong?

> Any suggestions are very appreciated.

> With thanks,
> Victor Belousov