[molpro-user] Convergence Issues With DIP/QUAD

[Michael Morris]

Dear Molpro Users,

I'm having some convergence issues when trying to apply a DIP or QUAD
perturbation to my structures. The error arises when MOLPRO gets to
performing MP2/CCSD etc calculations:

*1PROGRAM * MP2 (Closed-shell)     Authors: C. Hampel, H.-J. Werner, 1991,
M. Deegan, P.J. Knowles, 1992*
*
*
*
*
* Convergence thresholds:  THRVAR = 1.00D-08  THRDEN = 1.00D-06*
* ?NO*
*
*
* GLOBAL ERROR fehler on processor   0*

I tried to solve the problem, but couldn't manage to overcome it or find
anything in the literature. The input file I'm using is:

*GEOMETRY={*
*6*
*Cl:H:NH3*
*Cl,0.0,0.0,0.913142*
*H,0.0, 0.595015,0.456571*
*N,0.0,0.0,0.0*
*H,0.0,0.947552,-0.380044*
*H,-0.820604,-0.473776,-0.380044*
*H,0.820604,-0.473776,-0.380044*
*}*
*BASIS,Cl=AVDZ,N=AVDZ,H=VDZ*
*HF*
*i=1*
*DIP+,0.0,0.0,0.001*
*{MP2*
*CORE,0}*
*           *
Changing the energy thresholds (THRDEN/THRVAR and ONEINT) seemed to do
nothing. Also, when I set the DIP+ perturbation to 0 but left it in the code
(ie DIP+,0.0,0.0,0.0) the same problem occurs. This problem doesn't occur
when I remove the DIP+ line from the code (ie there is no problem and
everything works). The same deal when QUAD+ is used. This suggests there is
something happening with the DIP/QUAD perturbations that it doesn't like.
This structure is quite high in energy (compared to its global minimum). Any
thoughts?

Kind Regards,
Michael Morris
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://www.molpro.net/pipermail/molpro-user/attachments/20110620/80abe42c/attachment.html>