Subject: Conversion of X-ray stuctures to Gaussian input

From: [email-masked] (Inge Schuster)
Date: Tue, 20 Jan 1998 11:08:06 -0400

Here are the summaries of replies to my question "is there a program that
can take fractional coordinates and cell dimensions , X-ray data, and
convert these to input for Gaussian94 or to graphics in Gaussview?"

"Try Molden at www.caos.kun.nl/~schaft/molden/molden.html."
             From S. Bennett, [email-masked]

"There is nothing in Gaussview or Gaussian94 to handle fractional
coordinates to create G94 input."
              From D. Fox, [email-masked]

"Molden can convert some crystallographic file formats to gaussian input (
z-matrix). Molden is a Unix/Xwindows program.
The csd FDAT file format is supported, and MSF,MOL2 with CRYSTAL
information. I am just finishing support for the SHELX format ( if you want
this last format let me know).

ftp ftp.caos.kun.nl
Name: anonymous
Password: your-name
ftp> binary
ftp> cd /pub/molgraph/molden
ftp> get molden3.3beta.tar.z
ftp> quit

uncompress molden3.3beta.tar.z
tar -xvf molden3.3beta.tar
cd molden3.3
vi makefile  # activate your platform, deactivate silicon graphics
make

 ./molden test/test.fdat

(the cell icon lets you do a lot of extra things with cells). Click on
"write", and select "Z-mat Gaussian")

                         From  Gijs Schaftenaar
                          URL:http://www.caos.kun.nl/staff/schaft.html