[molpro-user] Can you average over ionised/attached states using SA-CASSCF in Molpro?

[Peterson, Kirk]

Hi Seth,

yes, but you have to use determinants and not CSFs, i.e., leave out the config directive.

regards,

-Kirk

On Aug 27, 2017, at 5:14 PM, Seth Olsen <seth.olsen at uq.edu.au<mailto:seth.olsen at uq.edu.au>> wrote:

I thought I had done this before in the past, but I can’t find it, so I’ll just ask you: is it possible to average over states with different electron number using Molpro’s SA-CASSCF?  For example, the mcscf deck was written with the intention of averaging the ground state of a 90-electron molecule with it’s electron-attached state:

{mcscf
occ,49
closed,43
config,csf
wf,90,1,0
state,1
wf,91,1,1
state,1
natorb,2141.2;dm
}

It ends up failing with the message:

1PROGRAM * MULTI (Direct Multiconfiguration SCF)       Authors: P.J. Knowles, H.-J. Werner (1984)     S.T. Elbert (1988)


 Number of closed-shell orbitals:  43 (  43 )
 Number of active  orbitals:        6 (   6 )
 Number of external orbitals:      95 (  95 )

 State symmetry 1

 Number of electrons:     4    Spin symmetry=Singlet   Space symmetry=1
 Number of states:        1
 Number of CSFs:        105

 State symmetry 2

 Number of electrons:     5    Spin symmetry=Doublet   Space symmetry=1
 Number of states:        1
 Number of CSFs:        210

 ? Error
 ? illegal nelec
 ? The problem occurs in cicon

 GLOBAL ERROR fehler on processor   0



Can this be done?  I thought to ask before wrestling with it further…

Cheers,
Seth
===========================
Seth Olsen, PhD.
Honorary Fellow
School of Mathematics & Physics
The University of Queensland
QLD 4072  Australia
Ph: +61 7 3365 2816
===========================
A PGP public key for this address has been uploaded to the key servers.



===========================
Seth Olsen, PhD.
Honorary Fellow
School of Mathematics & Physics
The University of Queensland
QLD 4072  Australia
Ph: +61 7 3365 2816
===========================
A PGP public key for this address has been uploaded to the key servers.

_______________________________________________
Molpro-user mailing list
Molpro-user at molpro.net<mailto:Molpro-user at molpro.net>
https://urldefense.proofpoint.com/v2/url?u=http-3A__www.molpro.net_mailman_listinfo_molpro-2Duser&d=DwICAg&c=C3yme8gMkxg_ihJNXS06ZyWk4EJm8LdrrvxQb-Je7sw&r=mqaXWsZ0ghQR-pXvPLjY_g&m=PGY_fDJ2sL7cZ-R7av2vaBfIsxOIWG0qEdK8IhUje3w&s=WWGu4uZRl1vZio4vekEmRsOkD4E2cJvp--B23no4JLI&e=

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://www.molpro.net/pipermail/molpro-user/attachments/20170829/39b95e7c/attachment.html>