[molpro-user] surf and optg problems in Molpro

Guntram Rauhut rauhut at theochem.uni-stuttgart.de
Mon Apr 14 14:59:16 BST 2014


I would need an input to reproduce these problems and to see if our solutions work also for this case.

    Guntram Rauhut

Am 13.04.2014 um 18:17 schrieb Matthias Heger:

> 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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