Molpro: reordering orbitals?

Matthew E. Cremeens mec34 at cornell.edu
Wed Oct 16 22:02:26 BST 2002


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




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