In our group, we are working on the development of our own software in order to carry out several kind of theoretical calculations. Concretely:

PNOFID: Software to carry out calculations within the Natural Orbital Functional Theory, concretely, using different Piris Natural Orbital Functionals.

In addition, we use different software with Group license (Q-CHEM, ChemShell) , and mostly, with University license. To see the latter, click here.


In order to perform our calculations, we make use of the Scientific Computing Service provided by the University of the Basque Country / Euskal Herriko Unibertsitatea.

The Scientific Computing Service  provides high performance  computing resources, specialized technical support and consulting to researchers at the UPV/EHU, other public organizations and companies.

The service  provides  its own computing resources with powerfull  hardware, upgrade policies and distributes the computational resources. The service analizes new tendencies in HPC (HighPerformance Computing) for its possible  implementation in the UPV / EHU. The IZO-SGI  is part of the General Research Servicees (SGIker) of the UPV / EHU, and therefore complies with the protocols established by thge SGIker.

All results published using the IZO-SGI  resources should acknowledgment its usage and send a copy of the publication. This publications will be used to evaluate the users when prioritizing the use of the Service herraminetas GeneralScientific Computing. The phrase we propose for the acknowledgments is:

Technical and human support provided by IZO-SGI, SGIker (UPV/EHU, MICINN, GV/EJ, ERDF and ESF) is gratefully acknowledged.

The contact people of this service are

Dr. Eduardo Ogando: edu.ogando, (tel. 946015022)

Dr. Jose M. Mercero: (tel. 943015312)