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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.
The following module command makes the latest version of orca available to your session
```bash
$ module load ORCA/3_0_3-linux_x86-64
```
```bash
$ 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
```
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
*
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Create a Sun Grid Engine submission file called submit_serial.sh that looks like this
```bash
!/bin/bash
module load ORCA/3_0_3-linux_x86-64
orca orca_serial.inp
```
Submit the job to the queue with the command
```bash
$ 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
```
You are encouraged to register as a user of Orca at [Here](https://orcaforum.cec.mpg.de/) in order to take advantage of updates, announcements and also of the users forum.
A comprehensive [.pdf](https://orcaforum.cec.mpg.de/OrcaManual.pdf) manual is available online.