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Hello Ankur,<br>
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.<br>
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". <br>
"By default, only the dipole moments are computed and defined. The
values of other properties<br>
are only stored in variables if they are requested by EXPEC cards."<br>
Maybe that is of help for you.<br>
<br>
Sabrina<br>
<br>
<div class="moz-cite-prefix">On 12/08/2014 01:00 PM, ankur gupta
wrote:<br>
</div>
<blockquote
cite="mid:CANm_o3smYAEEzz3cVm5M5du=7tHF_yepGR9gF7UhW8zvebVa2w@mail.gmail.com"
type="cite">
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<div>Dear MOLPRO forum,<br>
<br>
</div>
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,<br>
<br>
hf <br>
{multi;occ,3,3;closed,0,0;<br>
wf,3,1,1;state,3;<br>
wf,3,2,1;state,3;<br>
orbital,2140.2;print,civector,orbitals}<br>
do i=1,#a<br>
a2=180.0-a(i)<br>
{multi;occ,3,3;closed,0,0;<br>
wf,3,1,1;state,3;<br>
wf,3,2,1;state,3;<br>
orbital,2140.2}<br>
e1(i)=energy(1) <br>
e2(i)=energy(2) <br>
e3(i)=energy(3) <br>
e4(i)=energy(4)<br>
e5(i)=energy(5)<br>
e6(i)=energy(6) <br>
end do<br>
table,a,e1,e2,e3,e4,e5,e6<br>
<br>
</div>
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.<br>
<br>
</div>
Ankur<br>
<div><br>
</div>
</div>
<br>
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