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

Zongtang Fang zfang at crimson.ua.edu
Thu Feb 26 21:34:59 GMT 2015

Dear all,

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
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?


Best Regards

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://www.molpro.net/pipermail/molpro-user/attachments/20150226/79c1c2fc/attachment.html>

More information about the Molpro-user mailing list