.. module:: ase.calculators.turbomole

=========
TURBOMOLE
=========

Introduction
============

TURBOMOLE_ is a density-functional or Hartree Fock code using 
atom centered orbitals. This 
interface makes it possible to use TURBOMOLE_ as a calculator in ASE.

.. _Turbomole: http://www.turbomole.com/



Environment variables
=====================

Set environment variables in your configuration file:

- bash::

  $ TURBODIR=/my_disk/my_name/TURBOMOLE
  $ PATH=$TURBODIR/scripts:$PATH
  $ PATH=$TURBODIR/bin/sysname:$PATH

- csh/tcsh::

  $ setenv TURBODIR /my_disk/my_name/TURBOMOLE
  $ set path=(${TURBODIR}/scripts $path)
  $ set path=(${TURBODIR}/bin/sysname $path)

where `sysname` could be, e.g.: `x86_64-unknown-linux-gnu`.

Turbomole Calculator
==================== 

All usual turbomole input files generated by Turbomole's define 
[coord, control, basis, (auxbasis), 
mos/alpha+beta] must be present in the current working directory. 

Turbomole files are updated during the ASE-run. 

Do not use internal coordinates, only cartesians are allowed.

Ase-Turbomole uses turbomole programs 'ridft' and 'rdgrad' 
if keyword '$ricore' is present in the Turbomole's control file. 
Otherwise programs 'dscf' and 'grad' are used.


Example1: Single-point energy
=============================

Here is an example of how to calculate the total energy of H2
:svn:`ase/test/turbomole/turbomole_H2.py`.

Example2: NEB 
=============

Here is an example of how to calculate a proton transfer barrier in H3O2-:
:svn:`ase/test/turbomole/turbomole_h3o2m.py`.