Mobile Chemistry Portal

hosted by J. Heyrovský Institute of Physical Chemistry of the CAS, v.v.i.
(Department of Molecular Electrochemistry and Catalysis)

DeFT

Author

Alain St-Amant

Homepage

Currently does not exist.

Source

Source code is available in CCL archives.

Reference

Gallant, R. T., St-Amant, A., Chemical physics letters, 256(6) (1996) 569-574.
(and similar papers)

Description & Use

DeFT performs DFT calculations.

Quick start

Structure of a typical input file includes e.g.:

Description
cartesian angstroms
[atom] [x] [y] [z]
...
end
runtype start
potential local
grid coarse
charge 0
multiplicity 1
end
a-basis (exact a-basis name from basis file)
... (for each next atom, the order must be the same as in the xyz block above)
...
o-basis (exact o-basis name from basis file)
... (for each next atom, the order must be the same as in the xyz block above)
...

Use in command line / shell:

deft < [input file] > [output file]
(in Windows command line)

or

./deft < [input file] > [output file]
(in Android shell).

It should be emphasized that the input file must be copied as old_restart in the same folder as well as the basisfile named basis must be also present there. On the other hand, any other earlier calculation intermediate files must not be present. The result will appear in the same location.

Program status

The current version contains DeFT binaries of primary version compiled for the particular hardware platforms.

License

DeFT

The distribution is published as freeware at Mobile Chemistry Portal and Google Play Store with kind permission of Alain St-Amant.

THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.

X11-Basic

GUI of the Windows version was built using X11-Basic (by Markus Hoffmann) framework (GPL v.3). For correct functionality, SDL library (available under GNU LGPL license) is included in package.

Advanced Installer

The MSI installer for Windows was created using the Advanced Installer (Freeware edition).

Distribution

(A) Self-extracting installers with graphical user interface (recommended for most users)

Android (Google Play Store)	Windows (x86)

(B) Binaries and corresponding documentation (for advanced users)

Android up to 4.4 (Kitkat) (obsolete)

In case of your interest, please contact us by e-mail.

Android 5.0 (Lollipop) und later (position independent executables)

Windows version