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ORCA: Ab initio quantum chemistry package

Contents

  1. Overview of package
    1. General usage
  2. Availability of package by cluster

Overview of package

General information about package
Package: ORCA
Description: Ab initio quantum chemistry package
For more information: https://hpc.hku.hk/hpc/software/orca
Categories:
License: Free2Use (ORCA End Users License Agreement)

General usage information

ORCA is an ab initio quantum chemistry package containing modern electronic structure methods including density functional theory, many-body perturbation, coupled cluster, multireference methods, and semi-empirical quantum chemistry methods. Its main field of application is larger molecules, transition metal complexes, and their spectroscopic properties.

NOTE: This is licensed software, and although the authors allow for it to be used free of charge for academic research or teaching purposes at academic institutions, users are expected to register with the developers. To that end, access to this software installation is restricted to those users who have registered with the developers and have contacted us (at hpcc-help at umd.edu) with proof of such registration.

This module will add the orca and related commands to your PATH. The environmental variable ORCA_EXE is set to the full path to the orca command.

Available versions of the package ORCA, by cluster

This section lists the available versions of the package ORCAon the different clusters.

Available versions of ORCA on the Zaratab cluster

Available versions of ORCA on the Zaratab cluster
Version Module tags CPU(s) optimized for GPU ready?
6.0.0 orca/6.0.0 x86_64 Y
5.0.3 orca/5.0.3 x86_64 Y
5.0.4 orca/5.0.4 x86_64 Y






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