[molpro-user] UCCSD(T)-reg

Gerald Knizia knizia at theochem.uni-stuttgart.de
Sun Dec 20 06:03:06 CET 2015

Dear Mano Priya,
the recommended method is to get RHF to converge. Our RHF is *very*
stable, and if it does not converge (with enabled level shifts), then
probably something went wrong with either the system or state you are
computing. Ignoring this error is not recommended, unless you are
absolutely sure what you are doing.

A number of hints on SCF convergence errors are given in the section
"Handling difficult cases: When SCF does not converge" of "The SCF
Program" of the Molpro Manual. E.g., for Molpro 2012: Chapter 16.10,

Without further information, there is, unfortunately, little to say
about this.

Best wishes,

On Sat, 2015-12-19 at 12:04 +0530, Mano Priya wrote:
> Dear Molpro developers,
>                                   I am trying to run single point
> calculations in UCCSD(T) . I end up with below error.
>  ?Error: RHF not converged. This error exit can be avoided using the
> IGNORE_ERROR option on the ORBITAL directive
> I am in need of your suggestions, how to rectify the above error to
> run single point calculation. 
> With regards
> A.Mano priya,
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