Gaussian 94 cube files
- From: Craig Wilson <cw "-at-" chem.warwick.ac.uk>
- Organization: University of Warwick, COVENTRY, CV4 7AL, England,
UK.
- Subject: Gaussian 94 cube files
- Date: Sun, 1 Sep 96 16:03:37 BST
Hi everyone,
A colleague of mine has asked me to obtain the electrostatic potential for a
series of molecules using the Gaussian 94 Cube=Potential function. The problem
is the format of the "cube" file. He wants the output to be in the
form
<cartesian co-ordinates> <potential>
. .
. .
. .
whereas the cube file just contains some information about the size of the cube,
and the step size in each direction, along with the potentials. I know that the
cube file contains all the information I need, but I'm not sure how to go
about getting it! Does anyone know of any programs which will allow me to
manipulate cube files and produce output containing cartesian co-ordinates and
potentials, or can anyone offer any tips?
Yours gratefully,
Craig Wilson
--
*******************************************************************************
* Craig Wilson (Ph.D Student) e-mail: C.Wilson "-at-"
warwick.ac.uk *
* Dept. of Chemistry *
* University of Warwick *
* COVENTRY Phone: 01203-523523 ext. 2187 (UK) *
* CV4 7AL *
* England, UK. *
*******************************************************************************