[molpro-user] gabedit and molpro

[zhendong zhao]

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