[molpro-user] Integrals to be used for a restart job

[Zongtang Fang]

Dear all,

I am curious if there is a way we can save the integrals  for future
restart?

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
much memory.

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?

Thanks.


Best Regards


Zongtang
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