[molpro-user] HF convergence
knizia at theochem.uni-stuttgart.de
Sun May 26 19:21:04 BST 2013
On Fri, 2013-05-24 at 11:28 -0300, Diana Rodríguez wrote:
> 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?
Without additional information we can only guess. The Molpro's RHF
program is normally *very* effective when it comes to finding SCF
solutions in difficult cases, especially when combined with the level
shift option recommended in the manual.
Can you provide a failing input so that we can see what is happening?
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