CCL:G: Problem with DKH calculation
- From: Edward Holland <hollandej]^[Cardiff.ac.uk>
- Subject: CCL:G: Problem with DKH calculation
- Date: Tue, 13 Mar 2012 16:53:01 +0000
Sent to CCL by: Edward Holland [hollandej:_:Cardiff.ac.uk]
I encountered the exact same error message today. I'm not sure why it happens
but for some reason gaussian is expecting a z matrix for coordinate input. The
easiest way to fix it is to provide your geom in a z mat.
Yours
Ed Holland
On 13 Mar 2012, at 14:09, Ranjita Das ranjitadas.85() gmail.com wrote:
>
> Sent to CCL by: "Ranjita Das" [ranjitadas.85.:.gmail.com]
> Hi,
>
> I am trying to do Douglas-Kroll-Hess calculation using G09. My system
contains 33 atoms those are C, N, H and oly one Ti atom. I am trying to optimize
the system using DKH calculation, in input I have used the command
>
> # B3LYP Gen Integral=DKH2 IOP(3/93=2) opt freq
>
> {title}
>
> {charge}, {multiplicity}
>
> {coordinates}
>
>
>
> {basis sets}
>
> but always i get the following error message
>
>
> ************************************************
> ** ERROR IN INITNF. NUMBER OF VARIABLES ( 0) **
> ** INCORRECT (SHOULD BE BETWEEN 1 AND 50) **
> ************************************************
>
>
> Error termination via Lnk1e in /opt/g09/l114.exe at Tue Mar 13 07:20:22
2012.
> Job cpu time: 0 days 0 hours 0 minutes 1.1 seconds.
> File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1
Scr= 1
>
>
> please help me.
> Thanks
>
> Ranjita>
>