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