[molpro-user] surf and optg problems in Molpro

Matthias Heger mheger at gwdg.de
Sun Apr 13 17:17:24 BST 2014

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

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