[molpro-user] Single point calculations
wafaa.fawzy at murraystate.edu
Fri Jun 12 01:13:26 BST 2009
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
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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