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[MatSQ Tip] How to use the GAMESS module: Geometry optimization

2021-05-25 02:06:54

The new simulation module, GAMESS, has been released recently.

The GAMESS is the module for conducting electronic structure calculation using the GAMESS(US) package, the calculational chemistry open-source software. Unlike the Quantum Espresso for describing periodic systems, the GAMESS is suitable to simulate isolated systems like molecules. This difference originates from the different basis sets mentioned in the former post '[MatSQ Tip] Molecule Modeling in Materials Square'. For this reason, the GAMESS be used majorly in the chemical fields.

You can obtain the properties of single-molecule or polymers using the GAMESS module and Molecule Builder module.

In this module tip, we'll look into the configuration of the GAMESS module and learn how to perform geometry optimization of Coumarin using the GAMESS module.

 

 

1. Configuration of the GAMESS module

https://docs.materialssquare.com/repo/210413-GAMESS.png

The GAMESS module consists of several sections: ① Topside (Tabs), ② Scripting Option selector, ③ Input parameters setting UI, ④ CUSTOM BASIS setting window, ⑤ Input script checking area, ⑥ Job Submit part.

Please refer to the following link for details.

👉Documentation: [Modules] GAMESS

 

 

2.  Geometry optimization

To use the GAMESS module, you should model the will-be-used molecule first. You can do the molecule modeling on the Molecule Builder module. After drawing the molecule as 2D structural formula, you should convert that to the 3D model by clicking https://docs.materialssquare.com/repo/3d.png  button.

The conversion will be processed using the MMFF94 forcefield of the Open Babel. It is recommended to perform DFT optimization to obtain a stricter ground state electronic structure.

 

The following steps are the summarized the procedure. Please refer to the example video at the bottom. You can find the detailed process.

1. Molecule modeling on the Molecule Builder module

2. Add GAMESS module and connect to the Molecule Builder module

3. Set the input script on the GAMESS module – RUN Type: OPTIMIZE

4. Submit the Job to the cloud server

5. After finishing, click the 'Update Status' button on the GAMESS module to update the module status

6. Checking the results and postprocessing.

 

After finishing, you can carry out data analysis by adding the analyzer module. Add an analyzer module, and connect with the optimization GAMESS module. You can start following restart calculation to obtain the 'Vibrational properties' and 'Excitation state.'

 

 

This module tip explained how to perform molecule geometry optimization using the GAMESS module. In addition, the subsequent calculations that can be carried out after optimization will be described in later module tips.

Shortly, Materials square will release a new module that can calculate the transition state with GAMESS. In addition, various functions for molecular property calculation are scheduled to be released.

Please stay tuned for our new features.

 

 

Example Video

 

 

🍀Do you need more information?

>Blog
[MatSQ Tip] Molecule Modeling in Materials Square
[MatSQ Tip] How to Model Complicated Molecule
[MatSQ Tip] How to Model Polymer in 3D: Molecule Builder
[MatSQ Tip] The Most Effective Way to Customize Modules: Module Setting

>YouTube
[Materials Square] Modeling of Chemical Structures: How to Draw Molecules
[Materials Square] How to Model a Complicated Molecule - Rhodamine 6G
[Materials Square] How to Model Polymer | MatSQ Molecule Builder

>Materials Square Docs
[Modules] GAMESS
[Modules] Molecule Builder

 

 


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