Plotting ab initio molecular orbitals
Hello fellow netters,
I am looking for a program which can plot molecular orbitals, given a
geometry, basis set, and final SCF coefficients. My requirements are
1) Preferably SGI Indigo with output to either the screen or printer
(postscript, dvi). Alternatives: VAX 4500, Apollo DN10000, (VIC-20 :-))
2) Ability to use any basis set given to it. (Not absolutely necessary)
3) Ability to use any atom defined within the basis set. (necessary)
4) Hopefully, public domain or shareware (I'm a grad student => $ = 0)
5) Easy to install.
6) Ab initio data (DFT & semiemp. would be an interesting bonus)
7) geometry: Cartesian or z-matrix(preferred)
I am thinking along the lines of the program PSI/88 which I have found
very useful. The code, however is heavily optimized and probably
difficult to extend to arbitrary bases and atoms. It can handle atoms
H-Ar and bases STO-3G, 3-21G, 6-31G with and without diffuse and
polarization functions. I have used this on a VAX 4500.
There is a program xpsi of which I am aware (basically the above with
application of f2c and using PEX libraries) if I am not mistaken.
Alternatively, somebody could tell me the status of PEX on the SGI, and
if free, an ftp site where one could obtain this. This of course does
not solve my problem of wishing to print molecules with atoms larger
I suspect that there may be some Explorer modules or some extension of
programs like xmol which may be able to do this. Remember, free is the
key word. I do not want to envision the idea of writing it myself,
except as a last resort, since I program in OSIPE-Fortran ('Fortran++')
and I would probably have to learn C (C++) to take advantage of the
full capabilities of X/Motif, GL, or PEX.
Please send replies to cory %! at !% riemann.math.mun.ca (as in header) or if
this fails try cory %! at !% kean.ucs.mun.ca
cory %! at !% morgan.ucs,mun.ca
cory %! at !% zeus.chem.mun.ca
cory %! at !% bohr.chem.mun.ca
I will try to post a summary.