Gaussian: Tutorial on Using LSF Scripts to Automate Jobs
Description: Introduction When Gaussian starts running jobs for relatively big molecules, it requires more disk space in saving some intermediate results during the course of the computation. It is always better to start up the job in scratch space to take advantage of unlimited disk space. In order to avoid moving files back and forth between […]
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Gaussian: Tutorial on Water Single Point Energy and the Command Line
Description: Table of Contents Introduction Setup on the Available Clusters Run Gaussian in scratch space Tutorial Steps Running Gaussian on the Clusters Additional Links Introduction You can use command line execution to create and save a Gaussian input file. Below is an example based on restricted Hartree-Fock calculations on a 6-31G(d) basis set for water single […]
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