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AIMD

TeraChem can carry out ab initio molecular dynamics calculations of various types. Any method which provides the analytic gradient can be used to provide potential energy surfaces and forces. Born-Oppenheimer molecular dynamics is used, where the forces are determined from a self-consistent calculation, i.e. the wavefunction coefficients are fully determined before computing the interatomic forces.

Initial conditions

Choosing an ensemble

Files produced by an AIMD calculation

  • Molden files - There are a number of these, with different orbitals
  • Singlet.x.molden: The natural orbitals corresponding to the xth singlet state
  • state_averaged_natural_orbital.molden:

Parameters for AIMD jobs