ORCA

Introduction

The program ORCA is a modern electronic structure program package written by F. Neese, with contributions from many current and former coworkers and several collaborating groups. The binaries of ORCA are available free of charge for academic users for a variety of platforms. ORCA is a flexible, efficient and easy-to-use general purpose tool for quantum chemistry with specific emphasis on spectroscopic properties of open-shell molecules. It features a wide variety of standard quantum chemical methods ranging from semiempirical methods to DFT to single- and multireference correlated ab initio methods. It can also treat environmental and relativistic effects.

Web Page

Official web site

Versions

4.0.1

Flavours

impi

Architecture

x86_64

Group
module load site-local-development

Binary version suitable for use with Intel MPI.

ompi

Architecture

x86_64

Group
module load site-local-development

This version is linked against an out-of-date MLNX_OFED and should not be used. The associated module will be withdrawn in future.