Adk44: Created page with "To run a gaussian03 interfaced OPTIM job, you need three (or four, see below) files with names specified in the following list: (1) ''odata'' -- includes the keyword "'''GA..."

2019-05-10T17:27:27Z

Created page with "To run a gaussian03 interfaced OPTIM job, you need three (or four, see below) files with names specified in the following list: (1) ''odata'' -- includes the keyword "'''GA..."

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To run a gaussian03 interfaced OPTIM job, you need three (or four, see below) files with names specified in the following list:

(1) ''odata'' -- includes the keyword "'''GAUSSIAN03''' ''charge'' ''multi''", where charge is the total charge of the system and multi is the spin multiplicity.
<pre>
BFGSMIN 1.0D-4
BFGSSTEPS 1000
GAUSSIAN03 0 1
POINTS
AAA 0.0 0.0 0.0
AAA 1.0 0.0 0.0
AAA -0.7 0.7 0.0
</pre>
The coordinates should be given below the keyword '''POINTS''' with a column of characters in the front.

(2) ''gaussian.name'' -- file defines the element of each atom, following the same sequence as the coordinates in the "odata" file.
<pre>
O
H
H
</pre>

(3) ''gaussian.inp.pre'' file includes "link 0 section" and "route section" of a general Gaussian03 input file.
<pre>
%chk=gaussian.chk
%nprocshared=8
%mem=1GB
#p B3LYP/6-31G
FORCE
FORMCHECK
Nosymm
</pre>
All the lines and the keywords represented here should not be omitted.

The name of the checkfile, "gaussian.chk", are fixed in OPTIM. Please do not change it.

If your job requires a Hessian calculation, the program will replace the "Force" keywords with "Freq=NoRaman" automatically on the fly.

'''Do not leave any blank lines at the end'''

More information about basis set and functional can be found in http://www.gaussian.com

(4) ''gaussian.inp.after'' -- optional file includes parameters that needs to be put after the coordinates in the Gaussian input file. If this file is omitted, the program will generate one automatically with three blank lines in it.

Besides, please make sure that the system knows where the Gaussian03 executable file "g03" is

The same example can be found here http://www-wales.ch.cam.ac.uk/examples/OPTIM/GAUSSIAN03-interface.tar.bz2

Running an Gaussian03 interfaced OPTIM job - Revision history

Adk44: Created page with "To run a gaussian03 interfaced OPTIM job, you need three (or four, see below) files with names specified in the following list: (1) ''odata'' -- includes the keyword "'''GA..."