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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