[molpro-user] Restarting molpro CCSD(T) calculation
Min Seung Kyu
min0220 at postech.ac.kr
Sun Feb 24 07:46:38 GMT 2008
Dear users and developers,
I'm trying to calculates ccsd(t) calculation for somewhat large system in
AIX machines.
Because of walltime limit for machines, my job could not be finished
normally.
I really want to know how to restart CCSD(T) calcultion.
My input file has only following commands:
...
geometry={...}
basis=...
hf
ccsd(t)
---
Because MP2 correlation energy calculation is normally ended, I want to
know how to restart right before triples calcultion.
Thank you in advance.
Sincerely, Min.
More information about the Molpro-user
mailing list