Contact

Prof. Dr. Thorsten Klüner

Room:  W03 0-034

Tel.: +49 441 798 3681

Fax: +49 441 798 3964

Address:
Faculty V
Department of Chemistry
Carl von Ossietzky Universität
Carl-von-Ossietzky-Str. 9 - 11
D-26129 Oldenburg

High-Performance Computing

High-Performance Computing

The theoretical investigation of the electronic structure of molecules and the quantum dynamical treatment of nuclear motion requires a special set of powerful hardware and efficient software.

Software

Apart from the necessary hardware the software is of major importance for a suitable calculation, modelling and simulation of complex systems. The following list gives a short reference of the applied computational chemistry programs.

Quantum chemistry software

CRYSTAL17

www.crystalsolutions.eu

DYN7D

serial and parallel versions - developed within our own research group

Gaussian16

gaussian.com/gaussian16/

MOLCAS 8.2

www.molcas.org

MOLPRO2018  

www.molpro.net

ORCA 4.2

orcaforum.kofo.mpg.de/app.php/portal
MCTDH

www.pci.uni-heidelberg.de/cms/mctdh.html

Further important programs: CP2k, GaussView 6, MOLDEN 5, XCrySDen, VESTA.

 

 

(Changed: 2021-04-30)