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/doc/ase/calculators/turbomole.rst

https://gitlab.com/vote539/ase
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 1.. module:: ase.calculators.turbomole
 2
 3=========
 4TURBOMOLE
 5=========
 6
 7Introduction
 8============
 9
10TURBOMOLE_ is a density-functional or Hartree Fock code using 
11atom centered orbitals. This 
12interface makes it possible to use TURBOMOLE_ as a calculator in ASE.
13
14.. _Turbomole: http://www.turbomole.com/
15
16
17
18Environment variables
19=====================
20
21Set environment variables in your configuration file:
22
23- bash::
24
25  $ TURBODIR=/my_disk/my_name/TURBOMOLE
26  $ PATH=$TURBODIR/scripts:$PATH
27  $ PATH=$TURBODIR/bin/sysname:$PATH
28
29- csh/tcsh::
30
31  $ setenv TURBODIR /my_disk/my_name/TURBOMOLE
32  $ set path=(${TURBODIR}/scripts $path)
33  $ set path=(${TURBODIR}/bin/sysname $path)
34
35where `sysname` could be, e.g.: `x86_64-unknown-linux-gnu`.
36
37Turbomole Calculator
38==================== 
39
40All usual turbomole input files generated by Turbomole's define 
41[coord, control, basis, (auxbasis), 
42mos/alpha+beta] must be present in the current working directory. 
43
44Turbomole files are updated during the ASE-run. 
45
46Do not use internal coordinates, only cartesians are allowed.
47
48Ase-Turbomole uses turbomole programs 'ridft' and 'rdgrad' 
49if keyword '$ricore' is present in the Turbomole's control file. 
50Otherwise programs 'dscf' and 'grad' are used.
51
52
53Example1: Single-point energy
54=============================
55
56Here is an example of how to calculate the total energy of H2
57:svn:`ase/test/turbomole/turbomole_H2.py`.
58
59Example2: NEB 
60=============
61
62Here is an example of how to calculate a proton transfer barrier in H3O2-:
63:svn:`ase/test/turbomole/turbomole_h3o2m.py`.