CCL:G: Visualization of G09 output
- From: Billy McCann <bwm0005-.-auburn.edu>
- Subject: CCL:G: Visualization of G09 output
- Date: Mon, 30 Aug 2010 18:22:30 -0500
Sent to CCL by: Billy McCann [bwm0005~~auburn.edu]
Greetings.
For visualization of Gaussian 09 calculations in Gaussian 03, Molekol
has a bash script to do this very thing available at
ftp://ftp.cscs.ch/out/molekel/molekel_5.4/convG09to03.sh
The main action of the script is a sed call:
cat $1 | sed "s/Gaussian 09/Gaussian 03/" | sed
"s/Eigenvalues --
/EIGENVALUES -- /" | sed "s/Density Matrix:/DENSITY
MATRIX./" | sed "s/
Atom AN/Atom AN/" > $2
which is identical to Marcel Swart's command, with some additions for
eigenvalues and density matrices. $1 is the input file; $2 will be the
output file.
Using this will enable you to even view normal modes.
Hope this helps,
Billy McCann