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Purpose: electronic structure calculations
Latest version: 4.0.0
Availability: all machines
Licence: free for academics; commercial use forbidden
Documentation: Manual
Description
ORCA is a program that implements HF, DFT, semi-empirical, and high level ab initio (CI and CC) methods with gaussian basis sets for electronic structure calculations.
ORCA implements a variety of standard quantum chemistry methods, but is especially tailored at geometry optimisation and prediction of spectroscopic parameters in open-shell molecular systems. It can be coupled to Gromacs for QM/MM calculations.
A more detailed description can be found here.
Licence
ORCA operates under an academic licence: it is free for academics, but commercial use of the code is forbidden.
You can read the licence agreement here.
Available Versions
The currently available versions of ORCA in our facilities are:
- 2.9.1 (prades, pirineus)
- 3.0.0 (prades, pirineus)
- 3.0.1 (prades, pirineus, collserola)
- 3.0.3 (prades, pirineus, collserola)
- 4.0.0
To load a version, call it in a script via
LSF example script
#!/bin/bash
##
# IMPORTANT NOTICE: replace the email address
# and the working directories with your own info
##
# BSUB -J orca
# BSUB -o orca.log # send standard output here
# BSUB -e orca.err # send error output here
#
# Pick a queue
# BSUB -q short
#
# Send an email notice once the job is finished
# BSUB -N -u youremail@wherever
#
# Indicate the number of cores
# BSUB -n 4
#
# Pick the machine
# BSUB -R pirineus
date
# Set up the environment
. /opt/modules/default/init/bash
module load orca/3.0.3
# Run the calculation in the temporary dir
INPUT=orca.inp
OUTPUT=orca.out
cp $INPUT $TMPDIR
cd $TMPDIR
orca $INPUT $OUTPUT
# Copy files to your scratch directory
mkdir $SCRATCH/orca_output
cp * $SCRATCH/orca_output
date
Older versions
3.0.3-mpt
#!/bin/bash
##
# IMPORTANT NOTICE: replace the email address
# and the working directories with your own info
##
# BSUB -J orca
# BSUB -o orca.log # send standard output here
# BSUB -e orca.err # send error output here
#
# Pick a queue
# BSUB -q short
#
# Send an email notice once the job is finished
# BSUB -N -u youremail@wherever
#
# Indicate the number of cores
# BSUB -n 4
#
# Pick the machine
# BSUB -R pirineus
date
# Set up the environment
. /opt/modules/default/init/bash
module load orca/3.0.3-mpt
# Run the calculation in the temporary dir
INPUT=orca.inp
OUTPUT=orca.out
cp $INPUT $TMPDIR
cd $TMPDIR
orca $INPUT $OUTPUT
# Copy files to your scratch directory
mkdir $SCRATCH/orca_output
cp * $SCRATCH/orca_output
date
3.0.1
#!/bin/bash
##
# IMPORTANT NOTICE: replace the email address
# and the working directories with your own info
##
# BSUB -J orca
# BSUB -o orca.log # send standard output here
# BSUB -e orca.err # send error output here
#
# Pick a queue
# BSUB -q short
#
# Send an email notice once the job is finished
# BSUB -N -u youremail@wherever
#
# Indicate the number of cores
# BSUB -n 4
#
# Pick the machine
# BSUB -R pirineus
date
# Set up the environment
. /opt/modules/default/init/bash
module load orca/3.0.1
# Run the calculation in the temporary dir
INPUT=orca.inp
OUTPUT=orca.out
cp $INPUT $TMPDIR
cd $TMPDIR
orca $INPUT $OUTPUT
# Copy files to your scratch directory
mkdir $SCRATCH/orca_output
cp * $SCRATCH/orca_output
date
3.0
#!/bin/bash
##
# IMPORTANT NOTICE: replace the email address
# and the working directories with your own info
##
# BSUB -J orca
# BSUB -o orca.log # send standard output here
# BSUB -e orca.err # send error output here
#
# Pick a queue
# BSUB -q short
#
# Send an email notice once the job is finished
# BSUB -N -u youremail@wherever
#
# Indicate the number of cores
# BSUB -n 4
#
# Pick the machine
# BSUB -R pirineus
date
# Set up the environment
. /opt/modules/default/init/bash
module load orca/3.0
# Run the calculation in the temporary dir
INPUT=orca.inp
OUTPUT=orca.out
cp $INPUT $TMPDIR
cd $TMPDIR
orca $INPUT $OUTPUT
# Copy files to your scratch directory
mkdir $SCRATCH/orca_output
cp * $SCRATCH/orca_output
date
2.9.1
#!/bin/bash
##
# IMPORTANT NOTICE: replace the email address
# and the working directories with your own info
##
# BSUB -J orca
# BSUB -o orca.log # send standard output here
# BSUB -e orca.err # send error output here
#
# Pick a queue
# BSUB -q short
#
# Send an email notice once the job is finished
# BSUB -N -u youremail@wherever
#
# Indicate the number of cores
# BSUB -n 4
#
# Pick the machine
# BSUB -R pirineus
date
# Set up the environment
. /opt/modules/default/init/bash
module load orca/2.9.1
# Run the calculation in the temporary dir
INPUT=orca.inp
OUTPUT=orca.out
cp $INPUT $TMPDIR
cd $TMPDIR
orca $INPUT $OUTPUT
# Copy files to your scratch directory
mkdir $SCRATCH/orca_output
cp * $SCRATCH/orca_output
date
2.8
#!/bin/bash
##
# IMPORTANT NOTICE: replace the email address
# and the working directories with your own info
##
# BSUB -J orca
# BSUB -o orca.log # send standard output here
# BSUB -e orca.err # send error output here
#
# Pick a queue
# BSUB -q short
#
# Send an email notice once the job is finished
# BSUB -N -u youremail@wherever
#
# Indicate the number of cores
# BSUB -n 4
#
# Pick the machine
# BSUB -R pirineus
date
# Set up the environment
. /opt/modules/default/init/bash
module load orca/2.8
# Run the calculation in the temporary dir
INPUT=orca.inp
OUTPUT=orca.out
cp $INPUT $TMPDIR
cd $TMPDIR
orca $INPUT $OUTPUT
# Copy files to your scratch directory
mkdir $SCRATCH/orca_output
cp * $SCRATCH/orca_output
date
Place the appropriate LSF script in a file (for instance orca.lsf) and submit the job with the command