ORCA
An ab initio, DFT and semiempirical SCF-MO package
Contents:
GENERAL INFORMATION
The program ORCA is a modern electronic structure program package written by F. Neese, with contributions from U. Becker, F. Wennmohs, D. Ganiouchine and T. Petrenko. The binaries of ORCA are available free of charge for academic users for a variety of platforms.
ORCA is developed with specific emphasis on spectroscopic properties of open-shell molecules. ORCA is able to carry out geometry optimizations and to predict a large number of spectroscopic parameters at different levels of theory. 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.
ORCA ON STALLO
Current version: 2.6.35
To be able to use ORCA on stallo, please register and apply for a personal license on the ORCA website .
Then contact support-uit@notur.no and ask to become a member of the ORCA user group.
When you are a member, you can load the module:
$ module load orca
For running jobs, please use a run script that submits jobs to the queue. An example is given below.
JOB SUBMISSION GUIDELINES
Jobs are run in serial. Download the run script: Orca.pbs
Modify EMAIL and ACCOUNT. Before job submission, edit JOBNAME (without .inp extension) and walltime. Then submit the run script:
$ qsub Orca.pbs
If you experience problems using this script, please contact support-uit@notur.no
Comments:
The .gbw files are needed for restarts. Depending on the type of run, additionally created files can be .plt, .uno, .uco,
.loc etc. .
Guidelines for running restarts
If a job is restarted the .gbw file cannot have the same name as the .inp file. However, changing the name of the .gbw randomly means that the Orca.pbs has to be modified at each run. This inconvenience has been circumvented in the run script by using:
cp $PBS_O_WORKDIR/$job.gbw $workdir/old.gbw
i.e. the original .gbw is copied into old.gbw upon job start.
In other words, run restarts like this:
A) Assuming you want to restart the file water.inp from water.gbw, in the water.inp file, give the name of the .gbw file as:
! MOread
%MOInp "old.gbw"
B) Submit the run script Orca.pbs as usual. The script will automatically take water.gbw, transport it to the temporary run directory and copy it into old.gbw.
LINKS
General: http://www.thch.uni-bonn.de/tc/orca
Manual: http://www.thch.uni-bonn.de/tc/orca/index.php?option=com_docman&task=cat_view&gid=14&Itemid=26
