[molpro-user] Integrals to be used for a restart job
zfang at crimson.ua.edu
Thu Feb 26 21:34:59 GMT 2015
I am curious if there is a way we can save the integrals for future
When the ccsd(t) jobs dealing with big number of basis functions, the 2 e
integrals may take very long wall time for i/o. I did see more than 20 hrs.
This step doesn't need much memory, while the further ccsd(t) steps need
So i am thinking a way to use very small memory to run the integral step
and save the integrals to file 1.
The second job can read the int file and save resources.
I did search the manual, with "aoint, io=molpro" the integrals can be used
for restart, while that is only available for a serial execution.
For parallel computing, is there something we can do to deal with that?
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