[molpro-user] gabedit and molpro

[zhendong zhao]

Hi there,
Thanks for all of your help. 
Now I know what the problem is, Thanks the great work from authors from
Gabedit.

ZZ

On Wed, 30 Apr 2008 09:13:23 +0200
allouche <allouche at lasim.univ-lyon1.fr> wrote:

> zhendong zhao a écrit :
> 
> >Hi Molpro users,
> >I am a new Molpro user. Because I am attempting to do CAS
> >calculations, I need some tools to help me choosing the active
> >space. Now I am using gabedit, it is a great tool. But I have
> >questions about using it. I do a very simple HF calculation, here is
> >my input file:
> >
> >***,Input file generated by gabedit;
> >Memory,4000000;
> >Gprint,basis;		! Print basis information 
> >Gprint,orbital;	! Print orbitals in SCF and MCSCF 
> >
> >geomtyp=xyz
> >geometry={ANGSTROM;
> >6 ! number of atoms 
> >GeomXYZ
> >H,	-1.116667,	-0.932000,	-0.440166
> >H,	-1.212667,	0.900000,	-0.177167
> >C,	-0.647667,	-0.009000,	-0.171166
> >C,	0.647333,	0.009000,	0.171833
> >H,	1.212333,	-0.900000,	0.176833
> >H,	1.117333,	0.932000,	0.439834
> >}
> >basis=6-31G
> >rhf;
> >optg;
> >
> >put,molden,c2h4.molden
> >
> >
> >When I use gabedit viewing orbitals from dumped molden file
> >(c2h4.molden), it would not give me the right MO rendering, I select
> >the MO,
> > Ene=     -11.2271
> > Spin= Alpha
> > Occup=   2.000000
> >   1   0.00003392224
> >   2  -0.00187231336
> >   3   0.00003392621
> >   4  -0.00187227819
> >   5  -0.00003391064
> >   6   0.00187222479
> >   7  -0.00003391316
> >   8   0.00187219063
> >   9  -0.70460092799
> >  10  -0.01801478492
> >  11   0.01524263491
> >  12  -0.00032948403
> >  13  -0.00000467823
> >  14  -0.00008646231
> >  15   0.00284186256
> >  16   0.00003964826
> >  17   0.00075088884
> >  18   0.70457038390
> >  19   0.01801405052
> >  20  -0.01524232912
> >  21  -0.00032949335
> >  22  -0.00000469918
> >  23  -0.00008643355
> >  24   0.00284192316
> >  25   0.00003974350
> >  26   0.00075076849
> >
> >I expect it is 1s core orbital from C, but gabedit renders it as the
> >MO from C-H.  But If I use gabedit viewing orbitals from Molpro
> >output file (c2h4.out), the rendering is correct, it show it is 1s
> >core orbital from C.
> >I do not know what the problem is. Is the problem related to my
> >operation, or what is the problem?
> >Thanks in advance,
> >
> >ZZ
> >
> >  
> >
> I send to you a modified c2h3.molden file with the correct order of 
> atoms and basis.
>  From this file Gabedit can read correctly the orbitals from this
> file.
> 
>