Mobile Chemistry Portal
hosted by J. Heyrovskı
Institute of Physical Chemistry of the CAS, v.v.i.
(Department of Molecular Electrochemistry and Catalysis)
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Mobile Chemistry Portal hosted by J. Heyrovskı
Institute of Physical Chemistry of the CAS, v.v.i.
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YAeHMOP Author Greg Landrum (author), Wingfield Glassey (contributor) Homepage The project homepage contains the sources, binaries, manuals and lots of other usefull stuff. The project is located at sourceforge as well. Source Source code is available in the project homepage and at sourceforge. Reference Landrum, G. A., and W. V. Glassey. "YAeHMOP (Yet Another Extended Hückel Molecular Orbital Package)." Cornell University, Ithaca, NY (1995). Description & Use YAeHMOP is used for extended Hückel method for both molecular and condensed state. It consists of two main (and few other additional) codes: bind (the core executable) and viewkel (visualization program, not actualy compiled for Android). Structure of a typical input file includes e.g.: ;
the title ;
it's a molecular calculation, tell the program that ;
Cartesian coordinates in Angstroms
[number of atoms]
charge
orbital occupations
print The input file and parameter file must be saved in the same location where the YAeHMOP executable resides. Use in command line / shell:
bind [input file] [parameter file] or
./ bind [input file] [parameter file] The result will appear in the same location. Program status The current package contains YAeHMOP binaries of version 3.0 compiled for the particular hardware platforms. License YAeHMOP The distribution is published for free at Mobile Chemistry Portal and Google Play Store with kind permission of Greg Landrum.
Copyright (C)
1995 Greg Landrum This file is part of yaehmop. Redistribution and use in source and binary forms, with or without modification, are permitted provided that the following conditions are met: 1. Redistributions of source code must retain the above copyright notice, this list of conditions and the following disclaimer. 2. Redistributions in binary form must reproduce the above copyright notice, this list of conditions and the following disclaimer in the documentation and/or other materials provided with the distribution. THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. MinGW The Windows version contains few essential dynamic link libraries and unix2dos binary which are part of MinGW runtime.
Copyright (c) 2012 MinGW.org project 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)
(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
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