Dear molpro users and devs
***,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,lop,lop2 !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
angmomz(i)=lz
angmomz2(i)=lzlz
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
what am I doing wrong here?
Thanks in advance
Gilead