[molpro-user] HOMO energies

[Napolion Williams]

Dear Molpro Users,

I'm would like to obtain the HOMO orbital energies to use for subsequent
DFT-SAPT calculation that requires both the HOMO and vertical I.P.'s. I
calculated the following file below and the orbitals from the output are
printed below. I'm experiencing difficulty understanding which orbital is
actually the HOMO. Any advice would be greatly appreciated.

geomtyp=xyz
geometry={
28
guest structure
H1    -2.85990310     3.66753507    -1.72808099
C2   -3.01340008     3.59190011    -2.82719994
N3   -2.96749997     2.14610004    -3.17890000
C4   -1.80599999     1.53779995    -3.38790011
C5  -1.73090005     0.17910001    -3.57299995
C6   -2.87409997    -0.59640002    -3.53839993
C7   -4.08300018     0.06570000    -3.35949993
C8   -4.10820007     1.42149997    -3.16820002
C9   -2.83870006    -2.09170008    -3.65479994
C10   -1.63399994    -2.76399994    -3.60929990
C11   -1.64409995    -4.14489985    -3.61470008
N12   -2.76810002    -4.83279991    -3.71449995
C13   -3.90960002    -4.21710014    -3.81340003
C14   -3.96950006    -2.83809996    -3.78250003
C15   -2.71190000    -6.34530020    -3.61089993
H16   -2.58614492    -6.59744596    -2.53483701
H17   -3.86969995     3.97000003    -3.08229995
H18   -2.31550002     4.06969976    -3.30399990
H19   -1.02649999     2.04340005    -3.41059995
H20   -0.90439999    -0.22190000    -3.72140002
H21   -4.88000011    -0.41330001    -3.37069988
H22   -4.92150021     1.84990001    -3.02710009
H23   -0.83190000    -2.29670000    -3.57719994
H24   -0.83770001    -4.60300016    -3.54530001
H25   -4.69290018    -4.71019983    -3.90820003
H26   -4.79360008    -2.41280007    -3.84730005
H27   -3.52940011    -6.72700024    -3.96560001
H28   -1.96910000    -6.67889977    -4.13759995
}

basis=avtz
ks,pbe0
set,charge=2,spin=1

>From output file
Orbital energies:

         1.1          2.1          3.1          4.1          5.1
6.1          7.1          8.1          9.1         10.1
    -14.423406   -14.415267   -10.248637   -10.239611   -10.227144
-10.226655   -10.223090   -10.222745   -10.189251   -10.188292

        11.1         12.1         13.1         14.1         15.1
16.1         17.1         18.1         19.1         20.1
    -10.187850   -10.183631   -10.182910   -10.181719    -1.020946
-1.003823    -0.853439    -0.819975    -0.798126    -0.789634

        21.1         22.1         23.1         24.1         25.1
26.1         27.1         28.1         29.1         30.1
     -0.766735    -0.741604    -0.686038    -0.660421    -0.657833
-0.625708    -0.575733    -0.540870    -0.525099    -0.521761

        31.1         32.1         33.1         34.1         35.1
36.1         37.1         38.1         39.1         40.1
     -0.499388    -0.490420    -0.488453    -0.479978    -0.466100
-0.458834    -0.455187    -0.442806    -0.426017    -0.403581

        41.1         42.1         43.1         44.1         45.1
46.1         47.1         48.1         49.1         50.1
     -0.398755    -0.390524    -0.387558    -0.351304    -0.332609
-0.318109    -0.265764    -0.259473    -0.253150    -0.095009

        51.1         52.1
     -0.009481    -0.004933

Napolion
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