[molpro-user] multipole moments

[Tatiana Korona]

Yulia!

gexpec apparently does not work for MP2. I attach a modified input which works.

Somebody volunteers to answer the second question? This starting from "Else" ;-)

Best wishes,

Tatiana

On Thu, 25 Feb 2010, Yulia Kalugina wrote:

> Hello,
>
> I have calculated the multipole moments of the ch4 molecule at hf and mp2,but in the output hf values are equal to the mp2 ones.
> Else: for the CH4 molecule the multipole moment of the 5th order is equal to zero. here it is not zero. The hf values of octupole and hexadecapole moments are not correct at all (~5 times for hexa and ~3 times for oct mom). Please, help me, what I did wrong?
>
> Best regards, Yulia
>

Dr. Tatiana Korona http://tiger.chem.uw.edu.pl/staff/tania/index.html
Quantum Chemistry Laboratory
University of Warsaw
Pasteura 1, PL-02-093 Warsaw, POLAND


`The man who makes no mistakes does not usually make anything.'
                                        Edward John Phelps (1822-1900)
-------------- next part --------------
memory,10,m
GEOMETRY={angstrom
1 C1,,           0., 0., 0.
2 H1,,   0.629254    0.629254    0.629254
3 H2,,   -0.629254   -0.629254    0.629254
4 H3,,   -0.629254    0.629254   -0.629254
5 H4,,   0.629254   -0.629254   -0.629254
}
BASIS=dz
gexpec,dm,qm,MLTP3,MLTP4,MLTP5

$methods=[HF,MP2]

i=1
hf
e(i)=energy
dipx(i)=dmx
dipy(i)=dmy
dipz(i)=dmz
quadxx(i)=qmxx
quadyy(i)=qmyy
quadzz(i)=qmzz
Qxyz(i)=xyz
Qxxx(i)=xxx
Fxxxx(i)=xxxx
Fxxyy(i)=xxyy
Exxxxx(i)=xxxxx

i=2
{mp2
cphf,1
expec,dm,qm,MLTP3,MLTP4,MLTP5
}

e(i)=energy
dipx(i)=dmx
dipy(i)=dmy
dipz(i)=dmz
quadxx(i)=qmxx
quadyy(i)=qmyy
quadzz(i)=qmzz
Qxyz(i)=xyz
Qxxx(i)=xxx
Fxxxx(i)=xxxx
Fxxyy(i)=xxyy
Exxxxx(i)=xxxxx


table,methods,dipx,dipy,dipz,Qxxx,Qxyz,Fxxxx,Fxxyy
table,methods,e,quadxx,quadyy,quadzz,Exxxxx