Subject: Electrostatic potential surface with G98/Chem3D

From: Kevin Kincaid <[email-masked]>
Date: 13 Dec 99 10:43:06 BST

Hello,

Lately I've been trying to generate the electrostatic potential of
organometallic compounds using G98W and Chem3D, however, anytime I try and
generate the ESP surface using Chem3D from the formatted checkpoint file it
says there is an error in the file (it generates the orbitals no trouble). 
I've tried generating the cube file directly (cube=potential, prop) but when I
try and read this into chem3d it gives a warning that the density is very low
and doesn't display the ESP surface.

Any ideas?

Thanks in advance,

Kevin Kincaid.

____________

Kevin Kincaid
[email-masked]
Dublin City University, Ireland

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