Oakley

Molpro

Introduction

Molpro is a complete system of ab initio programs for molecular electronic structure calculations.  The emphasis is on highly accurate computations, with computationally efficient and extensive treatments of electron correlation. The Molpro program offers multiconfiguration SCF, multireference CI, coupled-cluster routines, local electron correlation methods, and a wide range of supporting features. Additional information can be found at the Molpro website.

SIESTA now available

Date: 
Thursday, May 1, 2014 - 11:00am
Supercomputer: 

 

  • SIESTA 3.2 has been installed on Oakley, and is available by loading the siesta module for the serial package, and siesta_par module for the parallel package.
  • A software page has been created that provides instructions for batch use of SIESTA on Oakley.

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