Training Program to Study the Computation of Molecular Reaction Mechanisms using Gaussian on High Performance Computing (HPC) Systems

Project Information

Project Status: Complete
Project Region: CAREERS
Submitted By: Udi Zelzion
Project Email: alan.goldman@rutgers.edu
Anchor Institution: CR-Rutgers
Project Address: 123 Bevier Road
Piscataway, New Jersey. 08854

Students: Millie Trusler

Project Description

We propose to develop an introductory training program, and supplementary monitoring and reporting tools in the form of an interactive Excel spreadsheet. This program is designed for new graduate and undergraduate students to learn how to use computational chemistry software packages on HPC systems. For this purpose, we will be using the Rutgers HPC cluster Amarel and a general purpose computational chemistry package Gaussian. The program will provide a practical workflow for testing various molecular systems and molecular reactions. It will help students develop their skills in computational chemistry and bolster their confidence in creating computations for their own molecular systems. This program will aid in defining and refining the commands and functions in Gaussian that are most commonly used in the field of computational organometallic and organic chemistry. It will also assist in job management and processing on the Amarel cluster and any other HPC system operating with a SLURM scheduler.

Project Information

Project Status: Complete
Project Region: CAREERS
Submitted By: Udi Zelzion
Project Email: alan.goldman@rutgers.edu
Anchor Institution: CR-Rutgers
Project Address: 123 Bevier Road
Piscataway, New Jersey. 08854

Students: Millie Trusler

Project Description

We propose to develop an introductory training program, and supplementary monitoring and reporting tools in the form of an interactive Excel spreadsheet. This program is designed for new graduate and undergraduate students to learn how to use computational chemistry software packages on HPC systems. For this purpose, we will be using the Rutgers HPC cluster Amarel and a general purpose computational chemistry package Gaussian. The program will provide a practical workflow for testing various molecular systems and molecular reactions. It will help students develop their skills in computational chemistry and bolster their confidence in creating computations for their own molecular systems. This program will aid in defining and refining the commands and functions in Gaussian that are most commonly used in the field of computational organometallic and organic chemistry. It will also assist in job management and processing on the Amarel cluster and any other HPC system operating with a SLURM scheduler.