[molpro-user] Default settings for Molpro installation
alandc at umich.edu
Wed May 14 19:35:32 BST 2014
I'm installing Molpro again to test my previous parallel installation...and
this time I decided to not use the -batch option just so I could see the
specifics of the installation.
And so the ./configure prompts for various default settings, which all seem
fine except for one.
The default max number of valence orbitals is set to 300? This seems rather
small given the fact that the default max number of basis functions is 4095.
Perhaps by valence they mean the max number of unfrozen valence orbitals?
Any further detail on what "valence orbitals" really means in this instance
would be appreciated.
I accepted the defaults because i've seen no outcry from the masses. But I
would like to know why the default max is so small.
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