Getting help

If you experience problems running NX and neither the tutorial nor the documentation seems to help, you can check the NX discussion forum.

Bug report

If you experience problems likely caused by a program bug, please tell the developers ( supplying the version-number, input and log files. They are always grateful for any hint.

Developers and Contributors

NX development started by Marion Barbatti in Hans Lishcka’s group in Vienna, in 2005. This initial work was done in collaboration with Giovanni Granucci, Maurizio Persico, and Jiri Pittner. Over the years, many people have contributed to the development of Newton-X.

We are proud of offering an open platform for the development of new methods and software.

Core developers

Barbatti, Mario Aix Marseille University France
Ruckenbauer, Matthias University of Vienna Austria
Plasser, Felix Loughborough University UK
Crespo-Otero, Rachel Queen Mary University UK
Granucci, Giovanni University of Pisa Italy
Persico, Maurizio University of Pisa Italy
Pittner, Jiri J. Heyrovský Institute Czech Republic
Lischka, Hans Texas Tech USA

Development team in Marseille

Goel, Prateek Machine learning and analytical moeling
Kossoski, Fabris Transient anions and importance sampling
Mukherjee, Saikat Vibronic effects end zero point corrections
Pinheiro Jr, Max Hessian and adaptive steps
Demoulin, Baptiste Software optimization and data management


Sellner, Bernhard University of Vienna Austria Random initial conditions
Zechmann, Gunther University of Vienna Austria Plot routines
West, Aron Iowa State University USA Gamess interface
Windus, Theresa Iowa State University USA Gamess interface
Toru Shiozaki Northwestern University USA Bagel interface
Park, Jae Woo Northwestern University USA Bagel interface
Izmaylov, Artur F. University of Toronto Canada OD couplings
Nagesh, Jayashree University of Toronto Canada OD couplings
Niehaus, Thomas University of Lyon France DFTB+ interface
Dral, Pavlo Xiamen University China ML Atom interface
Stojanović, Ljiljana Quenn Mary University London UK TD-DFTB dynamics
Pederzoli, Marek J. Heyrovský Institute Czech Republic ISC dynamics
Arbelo-González, Wilmer Miami Dade Colege USA Photoelectron spectrum
de Moura, Carlos E. Aix Marseille University France Tunneling effects
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