[molpro-user] Saving and re-using CI vectors

[Ioannis Kerkines]

Dear all,

I am trying to perform a CASSCF and CASPT2 calculation using the 
configuration selection scheme. In particular, my first CASSCF 
calculation looks like this:

{multi;
occ,19,5;
closed,11,1;
start,2140.2;
save,,3000.2;
wf,38,1,0;
state,2;
weight,0,1;}

In the following CASPT2 calculation I use something like this:

select,3000.2,,0.005,,;

When I run the calculation for the first time, I get this message after 
the end of the CASSCF output:

Orbital configurations saved on 3000.2

However, should I restart the calculation and recalculate this CASSCF 
wavefunction, the record number is incremented by 1:

Orbital configurations saved on 3001.2

but the subsequent CASPT2 will select configurations from 3000.2.

Is there a way to explicitly force Molpro to write the orbital 
configurations on e.g. 3000.2, regardless if the job has been restarted 
or not?

Ioannis