Useful Software for Computational Chemistry Research:


  • Dalton
  • Dirac
  • GAMESS
  • PSI3
  • Siesta
  • Gaussian
  • Elk
  • QuantumEspresso
  • MOPAC2009
  • DL_Poly
  • GROMACS
  • NAMD
  • VMD
  • TINKER
  • Molden
  • Molekel
  • GOpenMol