[molpro-user] viewing MRCI orbitals

[Jeremy Merritt]

Could anyone explain the correct syntax for exporting MRCI orbitals in 
molpro?  preferably so i can open them in molden, but i can try other 
viewing programs.

My input file reads:

    RHF;START,2101.2;SAVE,2101.2;wf,22,1,0;
    put,molden,BeO-Ne.mol
    ERHF(i)=energy
 
    Multi;START,2101.2;MAXITER,100;occ,12,3;core,7,1;wf,22,1,0;STATE,4;
    wf,22,2,0;STATE,2;natorb,ci,print;
 
    ci;MAXITER,200;occ,12,3;core,7,1;wf,22,1,0;STATE,3;
    natorb,ci,print
    E11(i)=energy(1.1)
    E11D(i)=energd(1.1)
    E21(i)=energy(2.1)
    E21D(i)=energd(2.1)
    E31D(i)=energd(3.1)

I would like to view the MRCI orbitals for each state
I've tried adding commands such as:
    SAVE,2150.2,STATE=1.1
    SAVE,2151.2,STATE=2.1
    SAVE,2152.2,STATE=3.1
but these don't seem to work

a simple: put,molden,filename.mol command only exports the state 
averaged (Multi) orbitals.

Thanks,

-- 
Jeremy Merritt, PhD
Department of Chemistry
Emory University

Phone: 404-727-0029 (office)
Fax: 404-727-6586
Email: jeremy.merritt at emory.edu