[molpro-user] gabedit and molpro

[allouche]

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
>
>
>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,
>  
>
Hello,
This problem is du to fact that, in the molden file created by molpro, 
the ordering of atoms (in [Atoms] section) is not always equal to the 
ordering of the basis functions (in [GTO] section).

I will take account of this possibility in the next version of Gabedit.

Presently I  recommend you to read the molecular orbitals from Molpro 
output file.

Best regards.
A.R. Allouche