Merge pull request #78 from stigrj/orca-doc

Update ORCA doc to match version 4.2

applications/chemistry/ORCA/ORCA.rst

@@ -12,25 +12,20 @@ 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
+* Homepage: https://orcaforum.kofo.mpg.de
 
 
 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
+The following has been tested for version 4.2.1 on Stallo:
 
-4) The ``orca`` executable is located in the extracted archive and should work out of the box
+1) Go to the ORCA forum page and register as user
+2) Wait for activation e-mail (beware of spam filters...)
+3) Log in and click on **Downloads** in the top menu
+4) Download the Linux x86-64 complete archive and place it somewhere in your home folder
+5) Extract the tarball: ``$ tar xf orca_4_2_1_linux_x86-64_openmpi314.tar.xz``
+6) The ``orca`` executable is located in the extracted archive and should work out of the box
 
 
 Usage
@@ -41,11 +36,13 @@ important to use the **full path** to the executable
 
 .. code-block:: bash
 
-    $ module load OpenMPI/2.0.2-GCC-6.3.0-2.27
+    $ module load OpenMPI/3.1.3-GCC-8.2.0-2.31.1
     $ /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.
+Note that the calculation should not be launched by ``mpirun``, but you should use
+the input keyword ``nprocs``. A very simple example input file is provided below.
+Please refer to the ORCA manual (can be downloaded from the same download page
+on the ORCA forum) for details on how to run the code for your application.
 
 
 ORCA input example