# [molpro-user] Calculation of L_z and L^2

Robert Polly polly at kit.edu
Wed Jan 21 12:37:17 GMT 2015

```Dear MOLPRO community,
I try to calculate the expectation values of <l_z> and <l^2> as
described in the manual:

6.13 One-electron operators and expectation values (GEXPEC)

http://www.molpro.net/info/2012.1/doc/manual/node68.html

In order to get familiar with the calculation of the expectation values
of the operators
I modified the test input listed in the manual:

***,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

I added LOP and LOP2 to either gexpec or added explicitly

{\$methods(i); expec,lop,lop2},

but did not have any success!

For LOP2 I got the error message:

_Invalid operator on EXPEC directive: LOP2 (2-electron operator)__._

For LOP I got the output

OPERATOR LOP     FOR CENTER  0  COORDINATES:    0.000000 0.000000
0.000000

but

show, l*

did not show any variable calculated!

Any help from your side would be greatly appreciated,
cheers,
Robert

--

*********************************************************************

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: polly at kit.edu
www:   http://www.fzk.de/ine

KIT - Universität des Landes Baden-Württemberg und
nationales Großforschungszentrum in der Helmholtz-Gemeinschaft

*********************************************************************

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