# Category:Computational chemistry

### From SNIC Documentation

Computational chemistry is the application of computer science methods to solve chemical problems.

## Experts

Field | AE FTE | General activities | ||
---|---|---|---|---|

Johan Raber (NSC) | NSC | Computational chemistry |
5050 | |

Torben Rasmussen (NSC) | NSC | Computational chemistry |
100100 | Application expert coordinator (25% FTE). Installation and support of computational chemistry software. Snicdocs editing and development. |

## Software

Software | License | Description |
---|---|---|

ABINIT | Free | density-functional theory code |

Amber | Requires license | molecular dynamics |

CASTEP | Requires license | electronic structure calculation |

CP2K | Free | atomistic and molecular simulations code |

CPMD | Free | plane-wave DFT |

Charmm | Requires license | atomistic and molecular simulations code |

Dacapo | Free | plane-wave DFT |

Dalton | powerful molecular electronic structure program. | |

Desmond | Free | molecular dynamics package |

ESPResSo | Free | molecular dynamics of soft matter systems |

Elk | Free | all-electron full-potential linearised augmented-plane wave (FP-LAPW) code with many advanced features |

Exciting-code | Free | full-potential all-electron density-functional-theory (DFT) package based on the linearized augmented plane-wave (LAPW) method |

FEFF | Requires license | a real-space full multiple scattering (RSFMS) Green's function method |

GAMESS | Free | ab initio quantum chemistry |

GPAW | Free | real-space DFT |

GROMACS | Free | versatile package for molecular dynamics |

Gaussian | Site license | widely used quantum chemistry software |

Jaguar | Requires license | ab initio quantum mechanics |

MOLDEN | Free | display ab initio molecular densities |

MPQC | Free | ab initio quantum chemistry |

Molsim | Requires license | software for molecular dynamic, Monte Carlo, and Brownian dynamics simulation |

NAMD | Free | parallel molecular dynamics code |

Octopus | Free | time dependent density-functional theory code |

OpenMX | Free | density-functional theory code |

P4VASP | Free | visualization suite for VASP |

Pymol | Free | is a molecular visualization system. |

Quantum Espresso | Free | DFT based electronic structure modeling codes |

SIESTA | Requires license | density-functional theory code for very large systems |

VASP | Requires license | electronic structure calculation |

WIEN2k | Requires license | DFT program package based on the full-potential (linearized) augmented plane wave + local orbitals method |

Yambo | Free | many-body calculations in solid state and molecular physics |

## Pages in category "Computational chemistry"

The following 40 pages are in this category, out of 40 total.

## A## C## D## E |
## F## G## J## M## N## O## P |
## P cont.## Q## S## U- User:Johan Raber (NSC)
- User:Michael Stenrup (UPPMAX)
- User:Olav Vahtras (PDC)
- User:Radovan Bast (PDC)
- User:Torben Rasmussen (NSC)
## V## W## Y |