Molpro: reordering orbitals?

[Seth Olsen]

Old versions allowed you to do this by loading the orbitals into a matrix using the MATROP facility (among the last sections of the online user manual), but it appears that the new versions allow you to do this directly in the MULTI program.  The command is ROTATE, and I believe the syntax is

ROTATE,orb.sym,orb.sym,angle

where orb.sym=i.j is the ith orbital in the jth symmetry group.  I always work in C1 symmetry to prevent spurious symmetric results, so isym is always one for me.  Angle is the angle (in degrees, I think) of rotation between the orbitals.  If angle=0, then the program assumes that the orbitals are to be interchanged (i.e., it assumes angle=90).  For example, for a molecule with 98 electrons in a singlet closed-shell reference, if I wanted to interchange orbitals 48 and 46 of the reference, the command would
 be (again, in C1 symmetry):

rotate,48.1,46.1,0

For more information, check the users manual under the MULTI section, or look in the index. 

Hope this helps.

Seth Olsen
Biophysics & Computational Biology
University of Illinois

Matthew E. Cremeens wrote:
> Hello,
> 
> Please pardon my ignorance.  I am trying to select orbitals for a 
> CASSCF(8,8)/6-31G(d) calculation.  I have not been successful at reordering 
> the orbitals so that I have the appropriate orbitals in the active 
> space.  What is the required input for such a task?  Below is a copy of my 
> input.
> 
> Thank you!  Matt
> 
> *** Cyclopropylidene- CASSCF(8,8) TS for ring opening
>                     !geom from CASSCF(8,8)/6-31G*
> gprint,basis
> gprint,orbitals
> gprint,orbitals=24 !C7H6(7*6+6*1=48e-'s)
> 
> geomtyp=xyz
> geometry
>    13
>    cyclopropylidene CAS (8,8) TS for ring opening
> C       1.342641        0.258753        0.047381
> C       1.817933        -0.755535       0.952996
> C       1.130405        -1.521801       -0.046884
> C       -0.342529       -1.578292       -0.255862
> C       -0.986052       -0.403695       -0.304852
> C       -0.043030       0.710103        -0.268184
> C       -0.336282       2.002118        -0.501311
> H       2.125952        0.918420        -0.295194
> H       1.713279        -2.308094       -0.504455
> H       -0.810640       -2.544188       -0.293146
> H       -2.049728       -0.274263       -0.365651
> H       -1.345401       2.313608        -0.701213
> H       0.418561        2.766816        -0.489174
> end
> 
> memory,96,m
> cartesian
> basis=6-31G(d)
> hf
> orbital,2100.2
> casscf
> core,7
> closed,20
> occ,28
> start,2100.2,
> GUESS={read,orb,20.1,AS,21.1,FROM,2100.2;read,orb,29.1,AS,28.1,FROM,2100.2}
> wf,48,1,0
> orbital,2101.2
>