Posted by Valera Veryazov on February 16, 2005 at 16:45:56:
In Reply to: Demo version posted by Valerij Gurin on February 16, 2005 at 15:09:57:
Demo version has very strict limitations, but still you can calculate HCl molecule.
Irreducible representation : a1
Basis function(s) of irrep: z
Basis Label Type Center Phase
1 CL 1s 1 1
2 CL 1s 1 1
3 CL 1s 1 1
4 CL 1s 1 1
5 CL 2pz 1 1
6 CL 2pz 1 1
7 CL 2pz 1 1
so you have 4s and 3p basis functions on Cl.