[molpro-user] {SPAM}? dipole moment
tereza sedivcova
tereza.sedivcova at gmail.com
Sun Jul 27 10:59:50 BST 2008
Dear users,
I have a question about the theory behind the calculation of dipole moment
for charged systems as implemented in molpro.
My system is CO++ for e.g. triplet sigma plus state the input is :
***,CO++ dipole moment
memory,46,m
geometry={
x,y
a1,C
a2,O,,,r(i)}
basis=av5z
i=0; t=1.7
start:
i=i+1; r(i)=t;
int
gexpec,dm
rhf;occ,4,1,1;wf,12,1,0;
multi;occ,6,2,2;closed,0;
config
wf,12,1,2;lquant,0;
maxiter,150,200;
ci;wf,12,1,2;save,3024.2;
!3sgpl
e_ci2(i)=energy
dipz(i)=dmz
dipy(i)=dmy
dipx(i)=dmx
t=t+0.2
if (t.ge.10.0) t=t+1.00
t0=r(i); t5=e_ci(i); t4=e_ci2(i);
text,fi,$t0,$t5,$t4
if (t.le.20) goto,start:
table r,dipz,dipy,dipx
So I did not put any constrains for dipole moment.
Unfortunately I did not manage to find, which are the default
parameters for this calculation. So I would like to ask you if
someone could answer me these questions:
1- Do the dipole moments include both the nuclear and electronic
contributions?
2- Have the calculations of d.m. been performed with respect to the nuclear
center
of mass or the geometric center?
Or send me a reference where these are mentioned?
I supposed that dipole moments include both the nuclear and electronic
contributions and it is performed with respect to the nuclear center
of mass. But I would like to see it somewhere written.
I will be appreciate to your help.
Thank you very much,
Tereza Uhlikova (born Sedivcova)
Physics dept. and INFM - University of Milano
- Via Celoria 16 - 20133 Milano (Italy)
TEL.+39 02 50317379
and European Theoretical Spectroscopy Facility (ETSF) http://www.etsf.eu
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://www.molpro.net/pipermail/molpro-user/attachments/20080727/d2423f51/attachment.html>
More information about the Molpro-user
mailing list