VMD-L Mailing List

From: Christoph Hagedorn (C.Hagedorn_at_gmx.de)
Date: Thu Dec 14 2000 - 11:35:39 CST

Hello,
first of all, i am a non chemist, so be forbearing with me !

I'm working as programmer, system maintainer in the Institute of Organic Chemistry,
at the local University.
My boss asked me to write a program, which visualises the MO of
55 Atoms with 139 possible Atom orbitals, as far as i understood that ...

I got a vector which says how many base functions the current atom has, 4 or 1
and a C-Matrix which has calculated px,py,pz,ps ( or only ps ) coefficients for each atom in its columns ( 55* 4 or 1 = 139 )
and 139 raws with possible atom orbitals.

for example:

NATYP vector:

atom basefunctions
1 1
2 4
3 4
4 4

c-matrix:

               AO1 AO2 AO3 AO4
atom1: ps=0.3 ps=0.4 ps=0.2

atom2: px=0.2 px=0.4 px=0.6
            py=0.3 py=0.3 py=0.3
         pz=0.1 pz=0.3 pz=0.1
         ps=0.2 ps=0.3 ps=0.4

atom3: px=0.4 px=0.6 px=0.6
          py=0.7 py=0.3 py=0.3
         pz=0.5 pz=0.3 pz=0.6
         ps=0.4 ps=0.4 ps=0.2

atom4:

and so on ...

Is it possible to visualize that with vmd ?
is there maybe another program ?

Thanks in advance,
Christoph