top of page

Computational Chemistry

Questions? Contact us

Quantum chemistry programs are used to implement the Hartree-Fock and post-Hartree-Fock methods, density functional theory (DFT), molecular mechanics and semi-empirical methods. Other methods are based entirely on quantum mechanics and do not use empirical or semi-empirical data, they are called Ab initio methods.


The programs include both open source and commercial software and most of them are large, often containing several separate programs, and have been developed over many years.

UV HPC has a lot of experience deploying HPC systems to run the following softwares:

  • Abalone

  • ABINIT

  • ACES

  • Advanced Simulation Library

  • AIMAII

  • AMPAC

  • ADF

  • Avogadro

  • BigDFT

  • CASINO

  • COLUMBUS

  • CP2K

  • Crystal

  • Dalton

  • Dirac

  • GAMESS-UK  

  • GAMESS-US

  • Gaussian

  • Jaguar

  • Khimera

  • MADNESS

  • MOLCAS

  • Molden

  • MOLPRO

  • MOPAC

  • MPQC

  • NWChem

  • Octopus

  • ONETEP

  • ORCA

  • Q-CHEM

  • QUICK

  • Quantum ESPRESSO

  • SIESTA

  • Spartan

  • TeraChem

  • TURBOMOLE

  • WIEN2k

Molecular Dynamics is also a popular technic in Computational Chemistry. UV HPC already deploy several HPC clusters running the following softwares:

  • ACEMD

  • AMBER

  • CHARMM

  • Desmond

  • GROMACS

Buy >

  • HALMD

  • HOOMD-Blue

  • LAMMPS

  • NAMD

  • PolyFTS

bottom of page