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

[Peter Knowles]

POT is the electrostatic potential at the origin arising from the  
electrons, and this of course has to be multiplied by a charge to  
give an interaction energy. So if you put
eone=ekin+6*pot
at the end of your input, you should get the number you want.
Peter

On 19 Dec 2006, at 19:58, Brian Prascher wrote:

> 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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>
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--
Prof. Peter J. Knowles
School of Chemistry, Cardiff University, Main Building, Park Place,  
Cardiff CF10 3AT, UK
Telephone: +44 29208 79182 Fax: +44 2920874030
Email KnowlesPJ at Cardiff.ac.uk  WWW http://www.cardiff.ac.uk/chemy/ 
staff/knowles.html