GAMESS-UK is the general purpose ab initio molecular electronic structure program for performing SCF-, DFT- and MCSCF-gradient calculations, together with a variety of techniques for post Hartree Fock calculations. More information on the features and capabilities of the code can be found on the features page or by clicking on the relevant links on the navigation bar to the left. The full version of the code is available for free to UK academics, although there is usually only a nominal fee to be paid for academic users outside the U.K.
Keywords for this software
References in zbMATH (referenced in 5 articles )
Showing results 1 to 5 of 5.
- Bock, Nicolas; Challacombe, Matt; Kalé, Laxmikant V.: Solvers for $\mathcalO(N)$ electronic structure in the strong scaling limit (2016)
- Krämer, Andreas; Hülsmann, Marco; Köddermann, Thorsten; Reith, Dirk: Automated parameterization of intermolecular pair potentials using global optimization techniques (2014)
- Augstein, B.B.; Figueira de Morisson Faria, C.: High-order harmonic generation in diatomic molecules: quantum interference, nodal structures and multiple orbitals (2012)
- Wilkinson, Karl A.; Sherwood, Paul; Guest, Martyn F.; Naidoo, Kevin J.: Acceleration of the GAMESS-Uk electronic structure package on graphical processing units (2011) ioport
- Begue, Didier; Gohaud, Neil; Brown, Ross; Pouchan, Claude: An single program multiple data strategy for calculation of anharmonic vibrations (2006)
Further publications can be found at: http://www.cfs.dl.ac.uk/gamess-uk/citation.shtml