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

[Sabrina Kemmerer]

Hello Ankur,
I am new to molpro, but if I understand the manual right, there is a 
little difference between the variable ENERGY and the variables EKIN and 
POT.
ENERGY is "set during execution of the program", while EKIN and POT are 
"variables names for properties are the same as used on the EXPEC input 
cards".
"By default, only the dipole moments are computed and defined. The 
values of other properties
are only stored in variables if they are requested by EXPEC cards."
Maybe that is of help for you.

Sabrina

On 12/08/2014 01:00 PM, ankur gupta wrote:
> 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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