[molpro-user] Single point calculations

[Wafaa Fawzy]

Hi Molpro Users,

I have been trying to generate a one-d radial scan for a weakly bonded
open-shell complex.   In Jacobi coordinates, If Rcm is less than 2.22
angstrom, the calculations stop with an error that says,

?Error: RHF not converged. This error exit can be avoided using the
IGNORE_ERROR option on the ORBITAL directive

When I introduce the directive orbital, no_error under the hf command, I see
no difference

 

I can get the full radial scan with Gaussian03 without any error?  Why
MOLPRO is giving error?

 

I have a similar problem in generating the PES, for some specific angles I
get error.  I do not get these errors with Gaussian03?

 

Your thoughts and suggestions would be appreciated 

Thank you so much, Wafaa

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