<div dir="ltr"><div><div><div>Hello Sabrina,<br></div>I am also new to molpro. I also had some doubt whether the variable 'energy' is set during execution of the program or it is the name of the variable itself to calculate the total electronic energy of the molecule. But the general expression to assign an expectation value to a variable is <i>'variablename(i)=genericname'</i> where the generic name can take <i>ov, ekin, pot, qm, </i>and so on. Actually, I was not including the expression, '<i>gexpec,ekin,pot</i>' in the input file, that's why I was getting some error. <br>I was also wondering whether POT includes internuclear repulsions or not.<br>Thanks for your interest in the problem.<br></div><br></div>Ankur<br><div class="gmail_extra"><br><div class="gmail_quote">On Tue, Dec 9, 2014 at 4:39 PM, Sabrina Kemmerer <span dir="ltr"><<a href="mailto:sabrina.kemmerer@chemie.uni-marburg.de" target="_blank">sabrina.kemmerer@chemie.uni-marburg.de</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div bgcolor="#FFFFFF" text="#000000">
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<div><div class="h5"><br>
<br>
<div>On 12/08/2014 01:00 PM, ankur gupta
wrote:<br>
</div>
</div></div><blockquote type="cite"><div><div class="h5">
<div dir="ltr">
<div>
<div>
<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>
<fieldset></fieldset>
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