[molpro-user] MRCC calls with dir= in the input file

Reuti reuti at staff.uni-marburg.de
Fri Mar 2 18:37:14 CET 2018


There are some examples in the Molpro manual how to run MRCC with the ability to restart. Mainly this means to include the option "dir=mrccdir" to the mrcc invocation.

Is there any advantage of having an additional layer of a directory?

I get the impression, that the option "dir=<directory>" could be described with: instruct Molpro not the delete the "<directory>/mrcc_$PPID". If one doesn't like this additional layer in the directory structure, "dir=." will do and create the default $TMPDIR/mrcc_$PPID without deleting it after each run.

-- Reuti

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