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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 apps/binapps/orca

Alternatively, you can make a specific version available

module load apps/binapps/orca/3.0.3

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
# Request 4 Gig of real memory per process
#$ -l rmem=4G

module load apps/binapps/orca/3.0.3
$ORCAHOME/orca example1.inp

Submit the job to the queue with the command

qsub submit_serial.sh

Example parallel job

An example Sun Grid Engine submission script is

#!/bin/bash
#Request 4 Processes
#Ensure that this matches the number requested in your Orca input file
#$ -pe openmpi-ib 4
# Request 4 Gig of real memory per process
#$ -l rmem=4G

module load mpi/gcc/openmpi/1.8.8
module load apps/binapps/orca/3.0.3

ORCAPATH=/usr/local/packages6/apps/binapps/orca/3.0.3/
$ORCAPATH/orca example2_parallel.inp

Register as a user

You are encouraged to register as a user of Orca at https://orcaforum.cec.mpg.de/ in order to take advantage of updates, announcements and also of the users forum.

Documentation

A comprehensive .pdf manual is available online.

Installation notes

These are primarily for system administrators. Orca was a binary install

tar -xjf ./orca_3_0_3_linux_x86-64.tbz
cd orca_3_0_3_linux_x86-64
mkdir -p /usr/local/packages6/apps/binapps/orca/3.0.3
mv * /usr/local/packages6/apps/binapps/orca/3.0.3/

Modulefile

The module file is on the system at /usr/local/modulefiles/apps/binapps/orca/3.0.3

The contents of the module file are

#%Module1.0#####################################################################
##
## Orca module file
##

## Module file logging
source /usr/local/etc/module_logging.tcl
##

proc ModulesHelp { } {
      global bedtools-version

      puts stderr "   Adds `orca-$orcaversion' to your PATH environment variable"
}

set orcaversion 3.0.3
prepend-path ORCAHOME /usr/local/packages6/apps/binapps/orca/3.0.3/
prepend-path PATH /usr/local/packages6/apps/binapps/orca/3.0.3/