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Tutorial Details: Introduction to Molpro

Date: Tuesday, March 21, 2006, 01:00 pm - 03:00 pm
Location: 402 Walter
Instructor(s): Benjamin J. Lynch, MSI

Molpro is a program that can be used to calculate a variety of chemical properties. Molpro is primarily used for carrying out electronic structure calculations. Molpro is often the program of choice for calculating CCSD(T) energies.

This tutorial will give an overview of the program capabilities, a detailed description of how to run the program here at the Institute, and tips on how to run jobs efficiently.

Prerequisites: Basic UNIX and chemistry knowledge helpful