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TmoleX—A graphical user interface for TURBOMOLE

✍ Scribed by Claudia Steffen; Klaus Thomas; Uwe Huniar; Arnim Hellweg; Oliver Rubner; Alexander Schroer

Publisher
John Wiley and Sons
Year
2010
Tongue
English
Weight
89 KB
Volume
31
Category
Article
ISSN
0192-8651

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✦ Synopsis

Abstract

We herein present the graphical user interface (GUI) TmoleX for the quantum chemical program package TURBOMOLE. TmoleX allows users to execute the complete workflow of a quantum chemical investigation from the initial building of a structure to the visualization of the results in a user friendly graphical front end. The purpose of TmoleX is to make TURBOMOLE easy to use and to provide a high degree of flexibility. Hence, it should be a valuable tool for most users from beginners to experts. The program is developed in Java and runs on Linux, Windows, and Mac platforms. It can be used to run calculations on local desktops as well as on remote computers. © 2010 Wiley Periodicals, Inc. J Comput Chem 2010

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