[molpro-user] Nonconvergence with constraints

Andy May MayAJ1 at cardiff.ac.uk
Tue Mar 5 15:38:55 GMT 2013


I see in the output that this is version 2010.1 PL 2, which is pretty 
old since there is already 2010.1 PL 26, and more than 400 further 
changes since then in the 2010.1 'nightly' tarball. Can you try 
installing the 'nightly' version of 2010.1 (or 2012.1), which will 
hopefully contain the changes which fix this problem.

Best wishes,


On 04/03/13 18:21, Dmitriy Sharapa wrote:
> Andy,
> thanks a lot for your answer!
> Output files are bigger then 40 kB, so I can't attach them to
> Molpro-user at molpro.net
> I attached here both outputs (short and full form)
> I was even more wondered when found that even "ketenes1" - only one
> testjob of MOLPRO with constraints have the same nonconvergence (but in
> that output its harder to see as far as their rather complicated for me
> input).
> Best regards,
> Dmitriy.

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