Gaussian on HPCC

Gaussian on HPCC

April 18th, 1:00PM to 4:00PM

Instructor: Dr. Chun-Min Chang

This is a hands-on workshop for applying quantum chemistry packages such as Gaussian for accurate predictions of molecular energies, structures and vibrational, electronic spectra. Participants will learn how to efficiently run these software on the HPCC system.

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Event Categories:  Trainings

Gaussian software has a confidentiality agreement so registration is required to attend this workshop. 

Attendees without g_09 access must register by April 15th.

Agenda:

1. Introduction to quantum mechanical simulation

2. Single point energy calculations and geometry optimization

3. Frequency calculations and prediction of IR & raman spectra

4. Running simulations of electronic structure on HPCC:

  • PBS job script for running quantum chemistry program
  • Use scratch directory and checkpoint run
  • How to make your jobs get into running fast

5. Selection of appropriate method and basis sets

Prerequisites:

Knowledge of quantum chemistry or quantum physics is helpful but not required.

 

Date: April 18, 2018 from 1:00 p.m. - 4:00 p.m.

Biomedical & Physical Sciences Building, Room 1455A
567 Wilson Rd,
East Lansing, MI 48824
United States
Michigan US