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Gaussian 03

 

 

 

 

 

Gaussian 03 is a connected system of programs for performing semi empirical, ab initio, and density functional molecular orbital (MO) calculations.

• Availability

Gaussian 03 is on the HP Itanium-2, Altix and the Intel P4 Linux Cluster.

• Usage

Do you have a CHPC account? Get it now if you are not!
First time user of Gaussian 03 must sign the application form. click here

• Create the input file

Gaussian 03 input file consists of a series of lines in an ASCII text file. It describes the desired calculation. The basic structure of a Gaussian input file includes several different sections:

• Link 0 Commands (% lines): Locate and name scratch files
• Routesection (# lines): Specify desired calculation type, model chemistry and other options
• Titlesection: Brief description of the calculation
• Moleculespecification: Specify molecular system to be studied
• Optionaladditionalsections: Additional input needed for specific job types

Many Gaussian03 jobs will include only the second, third, and fourth sections.
Here is a demo input file, which is named as water.com

%NProcLinda= 2 %chk=bucky.chk %mem=500MB # HF/6-31G water energy 0 1 O H 1 0.96 H 1 0.96 2 109.471221

The input file could also be built by GaussView .

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• Transfer the input file to the remote computer

If user creates the Gaussian input file on the CHPC cluster using vi or other Unix/Linux text editors, there is no need for this step. But if user creates it on Windows or on his/her own Unix/Linux machine, he/she needs to transfer the input file to the CHPC cluster. Depending on the operating system, there are different ways to transfer the input file to the remote Unix/Linux computer; in our cases, the CHPC cluster. In a Windows environment, user can use winSCP to copy the Gaussian input file to the remote machine. On Unix/Linux machine, user can use scp to transfer the file. These are covered in the CHPC User Guide.

• Run the calculation

At the system prompt, run beogaussian to submit the Gaussian job.

$> beogaussian -S -i water.com -n 4 -s /scratch

After submitting the job, the user can issue squeue to monitor the calculation process.

• View the results

See the CHPC User Guide's Chapter 8.

• Documentation - Gaussian documentation may be ordered directly from Gaussian at http://www.gaussian.com.

• Citations - See http://www.gaussian.com/citation.htm.

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