[molpro-user] HOMO energies

[Tatiana Korona]

Dear Napolion,

As Prof. Google says after typing "HOMO orbital", HOMO is the highest occupied 
molecular orbital. To find it in your case you can either look for the number of 
electrons and divide it by two (obtaining 49 for your ion), or type 
gprint,orbital in the input, what will result in a more extended output for 
orbitals with a line like " HOMO     49.1  " at the end of the SCF program.

Best wishes,

Tatiana

On Mon, 21 May 2012, Napolion Williams wrote:

> 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
>

Dr. Tatiana Korona http://tiger.chem.uw.edu.pl/staff/tania/index.html
Quantum Chemistry Laboratory
University of Warsaw
Pasteura 1, PL-02-093 Warsaw, POLAND


`The man who makes no mistakes does not usually make anything.'
                                        Edward John Phelps (1822-1900)