Spin-free states limitations for Molpro

[Li Yuan]

Dear Molpro experts,

In previous discussions, it is said that there was no more any constraints on the size of SO matrix. I was wondering if there is still constraint on the number of spin-free states. then I tried one with molpro 2025.3, this is what I got:

 istsym=                    1   nstate=                  168
 Increase mxstt in common/cstate

I just want to ask, to increase the limitation of number state, should we need to compile from the source code? Thank you!

Best regards,

Lei

[Alexander MITRUSHCHENKOV]

Yes, I am afraid so, by now. Also, changing parameters may prevent restarting from files made with other set of parameters, to be verified every time.

At some point we will get rid of most hard corded parameters.

Alexander

------------------------------------------------------------

Dr. Alexander Mitrushchenkov, IGR
Laboratoire de Modélisation et Simulation Multi Echelle
UMR 8208 CNRS
Univ Gustave Eiffel
5 Bd Descartes
77454 Marne la Vallée, Cedex 2, France

Phone:    +33(0)160957316
Fax:      +33(0)160957320
e-mail:   Alexander.Mitrushchenkov AT univ-eiffel.fr

--
You received this message because you are subscribed to the Google Groups "molpro-user" group.
To unsubscribe from this group and stop receiving emails from it, send an email to molpro-user...@googlegroups.com.
To view this discussion, visit https://groups.google.com/d/msgid/molpro-user/0a119635-c4ae-4e0f-9928-f73233ac69b2n%40googlegroups.com.

[Li Yuan]

Thank you, Alexander!  Right, running calculations with compiled from different set of parameters should be always caution. It is good to get rid of at least some of the hard-coded parameters. 

Best regards,

Lei