[Columbus] cidrtfl and parallel CI
Andy Young
andy314159pi at yahoo.com
Wed Aug 31 11:44:24 EDT 2005
Hello Professor Lischka and Professor Mueller and
everybody!
Thank you for helping me out. I have attached
tarred runs that were successful. These show that the
cidrtfl files are different when I run cidrt.x and
cidrtms.x.
The input parameters were the same when I put them in
with COLINP.
My goal is to be able to run minimizations on an
arbitrary state after running the CI in parallel and
also to be able to minimize a crossing seam of two
roots *of the same symmetry* after running the CI in
parallel. I am wanting to use polyhes for all of
these minimizations.
> The combination of a multistate CI calculation with
> a gradient
> calculation is not supported currently! The reason
> is that the gradient
> is computed only for one state.
Okay, but COLUMBUS is picking up the cidrtfl file that
is made from CIDRTMS before it runs CIGRD. My guess
is that CIGRD has been tested with a variety of
cidrtfl files made from CIDRTMS and not from CIDRT.
The runc script is making the cidrtfl file each
iteration and it is doing it with the CIDRTMS program
and not the CIDRT program.
Many thanks,
Andy
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