[molpro-user] Non convergence in MCSCF and MRCI calculation

Andy May MayAJ1 at cardiff.ac.uk
Thu Oct 17 11:56:20 BST 2013


The following example contains ignore_error:


Here is an example of nocheck:


Best wishes,


On 01/10/13 19:47, Assaf Joumana wrote:
> Hi,
> please I have two problems with convergence for two different files.
> a problem in convergence for MCSCF. I could not find where I have to add
> the option IGNORE_ Error in the orbital directive. In my script, I have
> only HF, MCSCF, and MRCI directives.
> The second problem for another file is the convergence in MRCI
> calculation. Also, I use the NOCHECK option, but there is always a
> message: invalid key.
> Thank you
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