CCL:G: Problem with DKH calculation

The DKH Hamiltonian in Gaussian has no analytical derivatives, so the gradients and Hessians of energy are calculated numerically. In this case you have to specify variables in your coordinates.

To the best of my knowledge, only the PARAGAUSS program can calculate analytical 1st and 2nd order derivatives of DKH2. The best choice in Gaussian is ECP.

On Tue, Mar 13, 2012 at 9:09 AM, Ranjita Das ranjitadas.85() gmail.com <owner-chemistry ~~ ccl.net> 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

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