Mobile Chemistry Portal

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

TUCKEL

Author

Bustamante Carlos Mauricio

Homepage

The project is published in Github repository.

Source

The official sources are available for free download from the Github repository.

Reference

Bustamante Carlos Mauricio: TUCKEL (computer program), available from https://github.com/charlyqchm/TUCKEL (2.7.2019).

Description & Use       

TUCKEL is a simple extended Hückel calculation program. The current limitations are: (1) only closed shell molecules and ions are supported (when trying to input a radical/radical ion, incorrect charge is attributed as it were a related diamagnetic species), (2) elements H, B, C, N, O and F are parametrized.

Quick start

A typical input file contains:

[number of atoms / lines in xyz block]
[overall charge]
[atom] [x] [y] [z]
...
(blank line)

The inputfile must be saved as FOR005 to the same location where the TUCKEL executable resides.

Use in command line / shell:

tuckel
(in Windows command line)

or

./tuckel
(in Android shell).

The results FOR006 (output file) and FOR007 (output for Avogadro) will appear in the same location.

Program status

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

License

TUCKEL

The original source is distributed under GNU Lesser GPL. This distribution is published as freeware at Mobile Chemistry Portal and Google Play Store with kind permission of Bustamante Carlos Mauricio.

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.

MinGW

The Windows version contains few essential dynamic link libraries which are part of MinGW runtime.

Copyright (c) 2012 MinGW.org project

Permission is hereby granted, free of charge, to any person obtaining a copy of this software and associated documentation files (the "Software"), to deal in the Software without restriction, including without limitation the rights to use, copy, modify, merge, publish, distribute, sublicense, and/or sell copies of the Software, and to permit persons to whom the Software is furnished to do so, subject to the following conditions:

The above copyright notice, this permission notice and the below disclaimer shall be included in all copies or substantial portions of the Software.

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.

BLAS

TUCKEL binaries for Android offered by us were statically linked to BLAS library (freely-available software package, available in the homepage). The Windows package contains the corresponding dynamic library.

LAPACK

TUCKEL binaries for Android offered by us were statically linked to LAPACK library (released under modified BSD license, check the homepage for details). The Windows package contains the corresponding dynamic library.

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