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

H. -J. Werner werner at theochem.uni-stuttgart.de
Tue Oct 10 07:47:48 BST 2006

The only way is to use in the restart


This will truncate file 2 before record 3000.2. Normally
3000.2 should be the last record on file 2 after multi has run.

Joachim Werner

On Mo, 09 Okt 2006, Ioannis Kerkines wrote:

>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:
>In the following CASPT2 calculation I use something like this:
>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?

Prof. Hans-Joachim Werner
Institute for Theoretical Chemistry
University of Stuttgart
Pfaffenwaldring 55
D-70569 Stuttgart, Germany
Tel.: (0049) 711 / 685 64400
Fax.: (0049) 711 / 685 64442
e-mail: werner at theochem.uni-stuttgart.de

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