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TmoleX—A graphical user interface for TURBOMOLE

  1. Claudia Steffen1,
  2. Klaus Thomas1,
  3. Uwe Huniar1,
  4. Arnim Hellweg1,*,
  5. Oliver Rubner2,
  6. Alexander Schroer3

Article first published online: 31 MAY 2010

DOI: 10.1002/jcc.21576

Issue

Journal of Computational Chemistry

Journal of Computational Chemistry

Volume 31, Issue 16, pages 2967–2970, December 2010

Additional Information

How to Cite

Steffen, C., Thomas, K., Huniar, U., Hellweg, A., Rubner, O. and Schroer, A. (2010), TmoleX—A graphical user interface for TURBOMOLE. Journal of Computational Chemistry, 31: 2967–2970. doi: 10.1002/jcc.21576

Author Information

  1. 1

    COSMOlogic GmbH & Co. KG, Burscheider Strasse 515, D-51381 Leverkusen, Germany

  2. 2

    Institut für Physikalische Chemie, Universität Münster, D-48149 Münster, Germany

  3. 3

    Physikalisches Institut, Universität Bonn, D-53115 Bonn, Germany

*COSMOlogic GmbH & Co. KG, Burscheider Strasse 515, D-51381 Leverkusen, Germany

Publication History

  1. Issue published online: 31 MAY 2010
  2. Article first published online: 31 MAY 2010
  3. Manuscript Accepted: 11 APR 2010
  4. Manuscript Received: 19 FEB 2010

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Keywords:

  • tmoleX;
  • TURBOMOLE;
  • quantum chemistry;
  • GUI;
  • DFT;
  • MP2;
  • PES;
  • java

Graphical Abstract

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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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