[molpro-user] surf and optg problems in Molpro

Andy May MayAJ1 at cardiff.ac.uk
Mon Apr 14 13:35:41 BST 2014


I don't know the specifics of each of these programs, but it might be 
helpful to post input files which demonstrate the problems, the smaller 
the better. In the second case of restart, try to write something self 
contained so that it can be reproduced by running just 1 input file (see 
testjobs/h2o_restart.test as an example).

Best wishes,


On 13/04/14 17:17, Matthias Heger wrote:
> Hello everyone,
> I am having lots of troubles with surface calculations in Molpro 2012.1.
> They frequently crash, telling me that some record 1650 on file 1 was
> not found. So far I have only been able to resurrect the calculations by
> deleting their wfu file and using an old one from previous non-surface
> calculations, but even then they still crash again after a while. I have
> yet not been able to get past the 1D part of my surface.
> Maybe somewhat relatedly, I often encounter an error of inconsistent
> KEEPCORE variables when restarting LCCSD(T) calculations from a wfu
> file. What does this mean, and how do I prevent it? The manual says
> nothing about "keepcore" at all ...
> Best regards
> MH
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