Lesson 1 -- How to create a new gaussian input file!

Objective: The Gaussian input builder is the graphic user interface for creating input files for the Gaussian quantum chemistry program.

Prerequisite: Users must have access to the Gaussian program in order to configure the Resource Broker and GSub (Grid Submission) for running the program.

Procedure: In the Gaussian Input Builder GUI, enter the following information in the appropriate place:

1. Input your research title, chk name, Number of processes and the memory restriction in the “Title” section
2.  Input charge and spin multiplicity in the “Charge” section and  the “Multiplicity” section, respectively
3. Select one research method in the “Method” section (Ab initio MO, Semi empirical, MM, DFT and Compound method)
4.  If you select Ab initio MO or DFT, must input the basis set in the “Basis Set” section
5. Click “Job Type” button, select your research type (Energy, Opt, Freq, Opt-Freq, IRC, Scan, Stability, NMR, BOMD and ADMP)Print: either "Normal" OR "Long". In this example, "Normal" option is chosen
6. Click “General”, “Guess” and “Molecular Properties” buttons, select the relative parameters, respectively
7. Click “Geometry” button, input the coordinate
8. Click “Salvation” button, select one salvation method (None, Default, IEFPCM, SCI-PCM, CPCM and Cosmo/RS) and relative solvent type in the “Solvent” button
9. All above step is done, you can click the “View input” button to view the input file and save as the Gaussian Job input file.

Notes: There is the gaussian input builder interface and example for gaussian input file

          gaussian input builder interface:

• laa.com: example for gausian input file