May 26, 2018
Plotting wavefunctions (molecular orbitals) in 3D
PSI/88 Version 1.0 by W. L. Jorgensen & D. L. Severance
To plot wavefunctions in three dimensions from semi-empirical and most popular ab initio basis sets. Valence semi-empirical, STO-3G, 3-21++G* and 6-31++Gd,p basis sets are implemented for atoms H-Ar.
On-line manual is available at this web site.
You can also download the source code of psi88 from
the above site as a
psi88.tar.gz''. When you do ungzip and
untar this archive, you will obtain some documents and
thepsi88.tar.Z’’ file which is required at this port.