[XtalOpt-devel] New Version Announcement of XtalOpt

[Eva Zurek]

Dear XtalOpt Users,

we are happy to announce the official release ofr XtalOpt version 10.0. 
Linux, Windwos and Mac versions are available at http://xtalopt.github.io/
A detailed reference manual is also provided online.

A few of the new features include:
-implementation of RandSpg, an algorithm that generates random crystals 
with specific spacegroups in the first initial random generation. This 
technique has been shown to improve the efficiancy of the evolutionary 
search.
-inclusion of variable formula units that enables the search for cells 
with multiple numbers of formula units within a single run
-a molecular-unit generator that permits users to create single-center 
molecules in the unit cell during the initial generation step

More can be found in the New Version Announcement:
http://www.sciencedirect.com/science/article/pii/S0010465517301005

If you have any questions or comments, please let us know.

In addition, we would like to let you know that we have recently 
interfaced the periodic part of YAeHMOP (yet another extended Huckel 
molecular orbital program) with Avogadro. Users can now calculate and 
visualize DOS, PDOS, COOP, COHP and Band Structure plots with a 
user-friendly interface.
https://avogadro-yaehmop.github.io/

Best Regards
Eva Zurek


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Dr. Eva Zurek

Professor
Department of Chemistry
University at Buffalo
State University of New York
331 Natural Sciences Complex
Buffalo, NY 14260-3000

email:  ezurek at buffalo.edu
phone:  +1-716-645-4332
fax:    +1-716-645-6963
www:    http://www.acsu.buffalo.edu/~ezurek/
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