CCL:G: Problem with DKH calculation



 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>
 >