[molpro-user] HOMO with PBE0

[Terry Frankcombe]

On Sun, 2010-04-11 at 21:25 +0200, Yurii Vlasov wrote:
> Hello,
> I'm new for MOLPRO. And I can't find the information how can I
> interpret the notation:
> Orbital energies:
>     1.1               2.1               3.1            4.1
> 5.1           6.1            7.1            8.1             9.1
> -10.232785 -10.231846 -0.785055 -0.599287 -0.486936 -0.432784
> -0.370832 0.004894 0.019761
> 
> 1.2                   2.2          3.2
> -0.288898 -0.003594 0.059471
> 
> 
> What does it mean: "1.1, 3.2, 9.1" and so on.
> I need HOMO energy for c2h4 molecule with PBE0 potential. May be I
> should add some keyword?

You need to understand Molpro's treatment of symmetry.  Read sections
4.8-11 of the manual.  Start here:
http://www.molpro.net/info/current/doc/manual/node33.html
3.1 refers to the third orbital of symmetry 1.  3.2 refers to the third
orbital of symmetry 2.  Etc.

Without counting electrons or looking at it in detail, it looks like
your HOMO is orbital 3.2 at 0.059471 Eh.