Updated band and ADF documentation

applications/chemistry/ADF/ADF.rst

@@ -1,75 +1,87 @@
 .. _ADF:
 
-===============================================================
-Amsterdam Density Functional program
-=====================================
+====================================================================================
+The Amsterdam Density Functional modeling suite
+=================================================
 
-Information regarding the quantum chemistry code ADF on Stallo
+This page contains general information about the ADF modeling suite installed on Stallo:
 
 Related information:
 ====================
 
 .. toctree::
  :maxdepth: 1
 
+ ADF.rst
  firstime_adf.rst
+ Band.rst
+ firstime_band.rst
 
 General Information:
 ====================
 
 Description:
 -------------
 
-According to the vendor, ADF (Amsterdam Density Functional) is a DFT program particularly strong in understanding and predicting structure, reactivity, and spectra of molecules. It is a Fortran program for calculations on atoms and molecules (in gas phase or solution). It can be used for the study of such diverse fields as molecular spectroscopy, organic and inorganic chemistry, crystallography and pharmacochemistry. 
+The DFT code ADF is used in many areas of chemistry and materials science, and consists of the following parts:
 
-The underlying theory is the Kohn-Sham approach to Density-Functional Theory (DFT).  The software is a DFT-only first-principles electronic structure calculations program system, and consists of a rich variety of packages.
+* The pure DFT code based on Slater type orbitals; ADF.
+* The periodic DFT code BAND shares a lot of functionality with ADF.d for treating large periodic molecular systems.
+* DFTB and MOPAC are fast approximate methods to study large molecules and big periodic systems, employing DFT-based and semi-empirical data, respectively.
+* Reaction dynamics in large complex systems can be studied with bond order based ReaxFF.
+* COSMO-RS uses quantum mechanical data from ADF to predict thermodynamic properties of solutions and mixtures (LogP, VLE, pKa, …)
 
 
-Online documentation from vendor:
-----------------------------------
+Online info from vendor:
+------------------------
 
-* Documentation: https://www.scm.com/doc/ADF/
+* Homepage: http://www.scm.com
+* Documentation: https://www.scm.com/doc/
 
 The support people in NOTUR, do not provide trouble shooting guides anymore, due to a national agreement that it is better for the community as \
 a whole to add to the community info/knowledge pool  where such is made available. For ADF/BAND we advise to search in general documentation, se\
 nding emails to support(either notur or scm) or trying the ADF mailing list (see http://www.scm.com/Support for more info).
 
-Usage
-======
 
-The ADF/BAND suite of software is currently installed as precompiled binaries on Stallo. We install the intel-mpi version, since it has proven to collaborate the better with our mpi setup. We generally advise to run ADF on more than one node, unless you do know that your particular problem does not make the code scale well.
+License and access policy:
+---------------------------
 
+The license of ADF/Band is commercial.
 
-Use
+NOTUR holds a national license of the ADF program system, making usage of ADF/BAND available for all academic scient\
+ists in Norway.
 
-.. code-block:: bash
+We have a national license for the following packages:
 
-    $ module avail ADF
+- ADF & ADFGUI
+- BAND &BANDGUI
+- CRS
+- DFTB & DFTBGUI
+- GUI
+- REAXFF & REAXFFGUI
+- NBO6 (on Stallo only, but machine license available for all users of Stallo).
 
-to see which versions of ADF which are available. Use
 
-.. code-block:: bash
+`Please note that this is an academic type license; meaning that research institutes not being part of Norwegian Universities must provide their own l\
+icense to be able to use and publish results obtained with this code on NOTUR installlations.`
 
- $ module load ADF/<version> # i.e 2016.106
 
-to get access to any given version of ADF.  
+Citation
+--------
+When publishing results obtained with the referred software referred, please do check the developers web page in order to find the correct citat\
+ion(s).
 
+More info on ADF and Band:
+---------------------------
 
-The first time you run an ADF job?
-----------------------------------
-
-Get the information you need here:
+Here are links to more information about ADF and Band on Stallo:
 
 
 .. toctree::
  :maxdepth: 1
 
- firstime_adf.rst
-
-
-Here we hold information for how to run on Stallo for the first time, and for using SLURM for the first time. 
-
-
+ ADF.rst
+ Band.rst
 
 
 

applications/chemistry/ADF/ADFprog.rst

@@ -0,0 +1,76 @@
+.. _ADFprog:
+
+===============================================================
+Amsterdam Density Functional program
+=====================================
+
+Information regarding the quantum chemistry code ADF on Stallo
+
+Related information:
+====================
+
+.. toctree::
+ :maxdepth: 1
+
+ firstime_adf.rst
+
+General Information:
+====================
+
+Description:
+-------------
+
+According to the vendor, ADF (Amsterdam Density Functional) is a DFT program particularly strong in understanding and predicting structure, reactivity, and spectra of molecules. It is a Fortran program for calculations on atoms and molecules (in gas phase or solution). It can be used for the study of such diverse fields as molecular spectroscopy, organic and inorganic chemistry, crystallography and pharmacochemistry. 
+
+The underlying theory is the Kohn-Sham approach to Density-Functional Theory (DFT).  The software is a DFT-only first-principles electronic structure calculations program system, and consists of a rich variety of packages.
+
+
+Online documentation from vendor:
+----------------------------------
+
+* Documentation: https://www.scm.com/doc/ADF/
+
+The support people in NOTUR, do not provide trouble shooting guides anymore, due to a national agreement that it is better for the community as \
+a whole to add to the community info/knowledge pool  where such is made available. For ADF/BAND we advise to search in general documentation, se\
+nding emails to support(either notur or scm) or trying the ADF mailing list (see http://www.scm.com/Support for more info).
+
+Usage
+======
+
+The ADF/BAND suite of software is currently installed as precompiled binaries on Stallo. We install the intel-mpi version, since it has proven to collaborate the better with our mpi setup. We generally advise to run ADF on more than one node, unless you do know that your particular problem does not make the code scale well.
+
+
+Use
+
+.. code-block:: bash
+
+    $ module avail ADF
+
+to see which versions of ADF which are available. Use
+
+.. code-block:: bash
+
+ $ module load ADF/<version> # i.e 2016.106
+
+to get access to any given version of ADF.  
+
+
+The first time you run an ADF job?
+----------------------------------
+
+Get the information you need here:
+
+
+.. toctree::
+ :maxdepth: 1
+
+ firstime_adf.rst
+
+
+Here we hold information for how to run on Stallo for the first time, and for using SLURM for the first time. 
+
+
+
+
+
+