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Dear MOLPRO community,<br>
I try to calculate the expectation values of <l_z> and
<l^2> as described in the manual:<br>
<br>
6.13 One-electron operators and expectation values (<tt>GEXPEC</tt>)<br>
<br>
<a class="moz-txt-link-freetext" href="http://www.molpro.net/info/2012.1/doc/manual/node68.html">http://www.molpro.net/info/2012.1/doc/manual/node68.html</a><br>
<br>
<br>
In order to get familiar with the calculation of the expectation
values of the operators <br>
I modified the test input listed in the manual:<br>
<pre>***,h2o properties
geometry={o;h1,o,r;h2,o,r,h1,theta} !Z-matrix geometry input
r=1 ang !bond length
theta=104 !bond angle
gexpec,dm,sm,qm !compute dipole and quarupole moments
$methods=[hf,multi,ci] !do hf, casscf, mrci
do i=1,#methods !loop over methods
$methods(i) !run energy calculation
e(i)=energy
dip(i)=dmz !save dipole moment in variable dip
quadxx(i)=qmxx !save quadrupole momemts
quadyy(i)=qmyy
quadzz(i)=qmzz
smxx(i)=xx !save second momemts
smyy(i)=yy
smzz(i)=zz
enddo
table,methods,dip,smxx,smyy,smzz !print table of first and second moments
table,methods,e,quadxx,quadyy,quadzz !print table of quadrupole moments
</pre>
I added LOP and LOP2 to either gexpec or added explicitly <br>
<br>
{$methods(i); expec,lop,lop2},<br>
<br>
but did not have any success!<br>
<br>
For LOP2 I got the error message:<br>
<br>
<u>Invalid operator on EXPEC directive: LOP2 (2-electron operator)</u><u>.</u><br>
<br>
For LOP I got the output<br>
<br>
OPERATOR LOP FOR CENTER 0 COORDINATES: 0.000000
0.000000 0.000000<br>
<br>
but <br>
<br>
show, l*<br>
<br>
did not show any variable calculated!<br>
<br>
Any help from your side would be greatly appreciated,<br>
cheers,<br>
Robert<br>
<br>
<pre class="moz-signature" cols="72">--
*********************************************************************
Karlsruher Institut für Technologie (KIT)
Institut fuer Nukleare Entsorgung
Dr. Robert Polly
Quantenchemie
Institut fuer Nukleare Entsorgung (INE), Campus Nord, Gebaeude 712,
Postfach 3640, 76021 Karlsruhe, Germany
0049-(0)721-608-24396
email: <a class="moz-txt-link-abbreviated" href="mailto:polly@kit.edu">polly@kit.edu</a>
www: <a class="moz-txt-link-freetext" href="http://www.fzk.de/ine">http://www.fzk.de/ine</a>
KIT - Universität des Landes Baden-Württemberg und
nationales Großforschungszentrum in der Helmholtz-Gemeinschaft
*********************************************************************
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