[molpro-user] One-Electron Expectation Values EKIN and POT

[Brian Prascher]

I am having difficulty understanding exactly what
Molpro (2006.1) is printing out when I request
one-electron expectation values: EKIN (kinetic energy)
and POT (potential energy). Shouldn't the sum of these
two expectation values be equal to the one-electron
energy printed above them? Am I misinterpreting what
these expectation values are supposed to be?

Here's some output:
-------------------
 !UHF STATE 1.4 ENERGY                -37.687818983309
 Nuclear energy                         0.00000000
 One-electron energy                  -50.42666858
 Two-electron energy                   12.73884960
 Virial quotient                       -1.00024130
 !UHF STATE 1.4 DIPOLE MOMENT           0.00000000    
0.00000000
0.00000000
 Dipole moment /Debye                   0.00000000    
0.00000000
0.00000000


 !UHF expec          <1.4|EKIN|1.4>    37.678727281379

 !UHF expec           <1.4|POT|1.4>   -14.684232644175

Here's the input:
-----------------
memory,200,m;
gprint,basis,orbitals;
gexpec,ekin,pot;

geometry={C;}

basis=ACVDZ;
int;
{uhf; wf,6,4,2; occ,2,1,1;}

Thanks,
~brian prascher


Reply to bprascher at yahoo.com

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