CHERGR@lure.latrobe.edu.au (03/19/91)
I'm looking for a program to plot the electron density of a molecule from the output of the Gaussian 88 ab initio molecular orbital program. Doing contours or a wireframe plot from XY data is easy enough. It is slightly harder to convert the basis set and MO coefficients into XY data. The hard part is getting the data in the first place. The way our installation is set up it makes sense to do this by reading the checkpoint file. This means the internal format of the file has to be deciphered. Hence it looks like a lot of work so I would be very pleased if someone could supply an automated procedure for doing this. I prefer to treat these things as black boxes if possible as I am mainly an experimentalist (read overpaid electronics tech). Thanks in advance. Dr Richard Rothwell
djh@xipe.osc.edu (David Heisterberg) (03/19/91)
In article <5164@lure.latrobe.edu.au> CHERGR@lure.latrobe.edu.au writes: >I'm looking for a program to plot the electron density >of a molecule from the output of the Gaussian 88 ab initio >molecular orbital program. You might want to look at using the CubeDensity option in g88. It will generate a 3D grid of density (total or valence only), gradient, or divergence. Gaussian 90 has a few more options, such as spin density. I've been doing some similar things with the output of DMol (Biosym's local density functional code) using the apE system. Eventually I'll get around to supporting Gaussian and ACES. -- David J. Heisterberg djh@osc.edu And you all know The Ohio Supercomputer Center djh@ohstpy.bitnet security Is mortals' Columbus, Ohio 43212 ohstpy::djh chiefest enemy.