{SPAM}? Re: {SPAM}? [molpro-user] {SPAM}? dipole moment
Peter Knowles
KnowlesPJ at Cardiff.ac.uk
Sun Jul 27 20:45:37 BST 2008
Please read the manual, specifically the section on geometry input:
http://www.molpro.net/info/molpro2006.1/doc/manual/node109.html
where you will see that you can choose to have the origin at the
centre of mass (default), centre of charge, or as constructed (eg if
you enter cartesian coordinates, they will be respected without any
translation or rotation of the coordinate frame). Alternatively, you
can evaluate any electronic property with respect to any origin that
you choose - see sections 10.13 and 36.1.4 of the manual.
Peter
On 27 Jul 2008, at 10:59, tereza sedivcova wrote:
> 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
>
>
>
--
Prof. Peter J. Knowles
School of Chemistry, Cardiff University, Main Building, Park Place,
Cardiff CF10 3AT, UK
Telephone: +44 29208 79182 Fax: +44 2920874030 Email KnowlesPJ at Cardiff.ac.uk
WWW http://www.cardiff.ac.uk/chemy/contactsandpeople/academicstaff/knowles.html
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