[molpro-user] Restarting molpro CCSD(T) calculation

[Mikael Johansson]

Hello Min and All!

On Sun, 24 Feb 2008 Min Seung Kyu <min0220 at postech.ac.kr> wrote:

> I really want to know how to restart CCSD(T) calcultion.

The closest thing to a restart that I have found is to first do the  
CCSD, save the amplitudes, and then in a new calculation do the (T).  
For example:

1st run:
...
hf
{ccsd
save 4000.2}

2nd run:
...
!hf
!{ccsd
!save,4000.2}
{ccsd(t)
start,4000.2}

I guess it's not possible to do any more fine-grained restarts, like  
restarting in the middle of CCSD-iterations or (T)-corrections. The  
CCSD part could be time-limited by limiting the number of iterations  
(and then continuing in a subsequent run), but if the triples don't  
finish within the given time restraint, I think you're out of luck. I  
would be happy to be wrong here, though :-) For a package otherwise  
suited for large, long calculations, the restart options of Molpro are  
somewhat lacking, unfortunately.

Have a nice day,
     Mikael J.
     http://www.iki.fi/~mpjohans



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