Mobile Chemistry Portal

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

UQUANTCHEM

Author

Petros Souvatzis

Homepage

The project homepage contains the sources, binaries (Windows, Mac OS X), manuals and lots of other usefull stuff. The project is located at GitHub as well.

Source

Source code is available in the project homepage and at GitHub.

Reference

Souvatzis, P., Computer Physics Communications 185(1) (2014) 415-421.

Description & Use

UQUANTCHEM offers wide computational methodology possibilities from ab initio through DFT, perturbation theory up to molecular dynamics. Both single point and geometry optimization procedures are available. 

Quick start

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

CORRLEVEL [method]
TOL [tolerance]
Ne [number of electrons]
NATOMS [number of atoms]
ATOM [proton number] [x] [y] [z]
...

The inputfile must be saved as INPUTFILE to the same location where the UQUANTCHEM executable resides. Additionaly, the basis specification must be stored in BASISFILE which is also there.

Use in command line / shell:

uquantchem > [output file]
(in Windows command line)

or

./uquantchem > [output file]
(in Android shell).

The result will appear in the same location.

Program status

The current package contains UQUANTCHEM binaries of version V.35 compiled for the particular hardware platforms.

License

UQUANTCHEM

The original source code is published under GPL v.3 in the homepage. This distribution is published as freeware at Mobile Chemistry Portal and Google Play Store with kind permission of Petros Souvatzis.

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

UQUANTCHEM 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

UQUANTCHEM 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