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.

WWW http//

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.Zā€™ā€™ file which is required at this port.