[molpro-user] calculation of electronic kinetic energy and potential energy for a molecule.

[ankur gupta]

Dear MOLPRO forum,

I have an input file to calculate total electronic energy (including
internuclear repulsion) for a certain molecule at different geometries
where I am varying a single parameter of the molecule to get different
geometries. The input is as follows,

hf
{multi;occ,3,3;closed,0,0;
wf,3,1,1;state,3;
wf,3,2,1;state,3;
orbital,2140.2;print,civector,orbitals}
do i=1,#a
a2=180.0-a(i)
{multi;occ,3,3;closed,0,0;
wf,3,1,1;state,3;
wf,3,2,1;state,3;
orbital,2140.2}
e1(i)=energy(1)
e2(i)=energy(2)
e3(i)=energy(3)
e4(i)=energy(4)
e5(i)=energy(5)
e6(i)=energy(6)
end do
table,a,e1,e2,e3,e4,e5,e6

Now, instead of calculating total energy, I would like to calculate kinetic
and potential energy separately and print them in the form of a table. I
have tried using 'ekin' for kinetic energy and 'pot' for potential energy
in place of 'energy' but that is not working. Maybe some additional/correct
keyword is needed in the input file. Please help. Thanks in advance.

Ankur
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