orca.md

ORCA

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.

Making orca available

The following module command makes the latest version of orca available to your session

$ module load ORCA/3_0_3-linux_x86-64

Dependency

$ module list
Currently Loaded Modulefiles:
  1) /opt/modules/modulefiles/oscar-modules/1.0.3(default)
  2) GCC/4.9.3-binutils-2.25
  3) binutils/2.25-GCC-4.9.3-binutils-2.25
  4) GNU/4.9.3-2.25
  5) icc/2015.3.187-GNU-4.9.3-2.25
  6) ifort/2015.3.187-GNU-4.9.3-2.25
  7) iccifort/2015.3.187-GNU-4.9.3-2.25
  8) numactl/2.0.10-iccifort-2015.3.187-GNU-4.9.3-2.25
  9) hwloc/1.11.1-iccifort-2015.3.187-GNU-4.9.3-2.25
  10) OpenMPI/1.8.8-iccifort-2015.3.187-GNU-4.9.3-2.25
  11) ORCA/3_0_3-linux_x86-64

Example single core job

Create a file called orca_serial.inp that contains the following orca commands

# My first ORCA calculation :-)
#
# Taken from the Orca manual
# https://orcaforum.cec.mpg.de/OrcaManual.pdf
! HF SVP
* xyz 0 1
  C 0 0 0
  O 0 0 1.13
*

Create a Sun Grid Engine submission file called submit_serial.sh that looks like this

!/bin/bash

module load ORCA/3_0_3-linux_x86-64
orca orca_serial.inp

Submit the job to the queue with the command

$ qsub -q qexp -I -l select=1
qsub: waiting for job 196821.isrv5 to start
qsub: job 196821.isrv5 ready
[username@r37u04n944 ~]$ ./submit_serial.sh


                                 *****************
                                 * O   R   C   A *
                                 *****************

           --- An Ab Initio, DFT and Semiempirical electronic structure package ---

                  #######################################################
                  #                        -***-                        #
                  #  Department of molecular theory and spectroscopy    #
                  #              Directorship: Frank Neese              #
                  # Max Planck Institute for Chemical Energy Conversion #
                  #                  D-45470 Muelheim/Ruhr              #
                  #                       Germany                       #
                  #                                                     #
                  #                  All rights reserved                #
                  #                        -***-                        #
                  #######################################################

...

                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 0 minutes 2 seconds 796 msec
[username@r37u04n944 orca]$ logout

qsub: job 196821.isrv5 completed

Register as a user

You are encouraged to register as a user of Orca at Here in order to take advantage of updates, announcements and also of the users forum.

Documentation

A comprehensive .pdf manual is available online.