[molpro-user] wrong atomic ordering in Molden file

[Peter Knowles]

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
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--
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