[molpro-user] HOMO with PBE0

[Yurii Vlasov]

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?

And my input file was the followng:
____________________
 memory,100,m
 geometry={angstrom
 1 C1,, 0.,0.6695,0.
 2 C2,, 0.,-0.6695,0.
 3 H1,, -0.9291964775,1.229695418,0.
 4 H2,, 0.9291964775,1.229695418,0.
 5 H3,, 0.9291964775,-1.229695418,0.
 6 H4,, -0.9291964775,-1.229695418,0.
 }
 basis=avtz


 ks,pbe0
 energ=dftfun
 table,energ;digits,15
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