[molpro-user] MATROP fails to save mrci wavefunctions

[Jussi Ahokas]

Dear Molpro User's,

I am trying to perform a spin orbit calculation including excited states 
for a system containing molecular iodine and Xe atom.  Because the 
system has quite a number of states, I would like to save each MRCI 
wavefunction to disk for a later use in S-O calculation. I tried to do 
this in Matrop program, but it failed. Is it possible to save MRCI 
wavefunction to disk?

I am trying to do the following:

****
{ci;maxiter,100,100;wf,22,1,0,0;
select;
con ..;.
state,1,1;save,4010.2;natorb,ci,print;}
!
{matrop,load,temp,orb,4010.2;
write,temp,1A1-1-2.3.orb,new;}
---

Finally, I get an error message:

 PROGRAM * MATROP

 ?ERROR IN GET_INFO: NO DUMP RECORD:    4010.2

****
Any suggestion how to proceed?

The same error appears, if I try read mrci wavefunctions form default 
dump 7010.2.
I found that mcscf orbitals etc. can be easily saved to disk and read 
from disk with export and import commands, but it does not work with mrci.

Regards,
Jussi Ahokas

-- 
Jussi Ahokas, Ph.D, Researcher
Department of Chemistry/NanoScience Center
University of Jyväskylä
FINLAND
E-mail: jussi.m.e.ahokas at jyu.fi