add page on how to manually install and run ORCA

uit-no · Jun 27, 2017 · 06c10ca · 06c10ca
1 parent d49fcd9
commit 06c10ca
Show file tree

Hide file tree

Showing 3 changed files with 64 additions and 0 deletions.
diff --git a/applications/chemistry/ORCA/ORCA.rst b/applications/chemistry/ORCA/ORCA.rst
@@ -0,0 +1,53 @@
+====
+ORCA
+====
+
+Some users have requested an installation of the ORCA quantum chemistry program
+on Stallo. Unfortunately, ORCA does not come with a computer center license,
+which basically means that we cannot easily install it globally on Stallo.
+However, the code is free of charge and available for single users or at
+research group level, provided compliance with the *ORCA End User License
+Agreement*. This means that interested users can download the precompiled
+executables from the ORCA web page themselves, and run the code on Stallo.
+
+Homepage: https://orcaforum.cec.mpg.de/
+
+Manual: https://orcaforum.cec.mpg.de/OrcaManual.pdf
+
+Download: https://cec.mpg.de/orcadownload/index.php
+
+
+Installation
+============
+
+1) Go to the ORCA download page and accept the terms of use by filling in your credentials
+2) Download the Linux x86-64 complete archive and place it somewhere in your home folder
+3) Extract the tarball
+
+.. code-block:: bash
+
+    $ tar xjvf orca_4_0_0_2_linux_x86-64_openmpi202.tbz
+
+4) The ``orca`` executable is located in the extracted archive and should work out of the box
+
+
+Usage
+=====
+
+In order to run ORCA in parallel the OpenMPI module must be loaded, and it is
+important to use the **full path** to the executable
+
+.. code-block:: bash
+
+    $ module load OpenMPI/2.0.2-GCC-6.3.0-2.27
+    $ /full/path/to/orca orca.inp >orca.out
+
+A very simple example input file is provided below. Please refer to the ORCA
+manual for details on how to run the code for your application.
+
+
+ORCA input example
+------------------
+
+.. include:: orca.inp
+   :literal:
diff --git a/applications/chemistry/ORCA/orca.inp b/applications/chemistry/ORCA/orca.inp
@@ -0,0 +1,10 @@
+! HF def2-TZVP
+
+%pal
+nprocs 4    # parallel execution
+end
+
+* xyz 0 1
+C  0.0  0.0  0.0
+O  0.0  0.0  1.13
+*
diff --git a/applications/sw_guides.rst b/applications/sw_guides.rst
@@ -15,3 +15,4 @@ the module system, and information about changes in application software see :re
    chemistry/VASP/VASP
    chemistry/ADF/ADF
    chemistry/Schrodinger/Schrodinger
+   chemistry/ORCA/ORCA