[molpro-user] HF convergence
diradiana at gmail.com
Fri May 24 15:28:20 BST 2013
I am a new user of MOLPRO with the following problem. I´m doing IRC path
calculations (CCSD(T) level in system HSO2) and some times no-convergence
in RHF calculations stops the calculus. I have tried all the suggestions in
the MOLPRO manual, but I can not avoid this error. Any suggestions, please?
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the Molpro-user