[molpro-user] wrong atomic ordering in Molden file
ZOUWL
qcband at gmail.com
Sat Apr 26 06:50:35 BST 2014
Thanks! It seems that there are some ambiguities in the MOLDEN format: the
centers of basis functions in [MO] can be reordered according to the atoms
either in the [Atoms] section or in the [GTO] section if they don't agree.
In Molden, Gabedit, and Molpro, the latter is assumed.
Best regards,
Wenli
On Thu, Apr 24, 2014 at 11:19 AM, Peter Knowles <KnowlesPJ at cardiff.ac.uk>wrote:
> I don't think there is a problem here. Although the atoms handed to Molden
> are not reordered, the basis functions are, and this is consistent with the
> MO coefficients that are produced.
> Peter
> On 28 Feb 2014, at 05:35, ZOUWL <qcband at gmail.com> wrote:
>
> > Dear developers,
> >
> > The input file of HF/STO-3G calculation of C2H6 is given below.
> > With and without symmetry, the ordering of atoms in the [Atoms] section
> of the Molden file are the same,
> > but the MO coefficients are different. For example, orbital 1.4 (E =
> -0.4566),
> >
> > without symmetry with symmetry
> > 1 0.00000000000 0.00000000000
> > ...
> > 12 0.33901515512 0.00000000000
> > 13 -0.33901461639 0.33901488579
> > 14 -0.00000053873 -0.33901488579
> > 15 -0.33901461639 -0.33901488579
> > 16 0.33901515512 0.33901488579
> >
> > It seems the problem is in [Atoms]. The atoms should be reordered as in
> the output file.
> >
> > ***,C2H6
> > memory,20,m
> > basis=sto-3g
> > ! symmetry,NOSYM;
> > geometry={
> > C 0.0000000000 0.0000000000 -0.7632315550
> > C 0.0000000000 0.0000000000 0.7632315550
> > H 1.0171173269 0.0000000000 -1.1593727325
> > H -0.5085586635 -0.8808494438 -1.1593727325
> > H -0.5085586635 0.8808494438 -1.1593727325
> > H -1.0171173269 0.0000000000 1.1593727325
> > H 0.5085586635 -0.8808494438 1.1593727325
> > H 0.5085586635 0.8808494438 1.1593727325
> > }
> > rhf;
> > put,molden,c2h6.mol
> > ---
> > Best regards,
> > Wenli
> > _______________________________________________
> > Molpro-user mailing list
> > Molpro-user at molpro.net
> > http://www.molpro.net/mailman/listinfo/molpro-user
>
> --
> Prof. Peter J. Knowles
> School of Chemistry, Cardiff University, Main Building, Park Place,
> Cardiff CF10 3AT, UK
> Telephone +44 29 208 79182 Email KnowlesPJ at Cardiff.ac.uk
> WWW
> http://www.cardiff.ac.uk/chemy/contactsandpeople/academicstaff/knowles.html
>
>
>
>
>
>
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://www.molpro.net/pipermail/molpro-user/attachments/20140426/82b4f604/attachment.html>
More information about the Molpro-user
mailing list