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Dynamol

Dynamol is a program for first-princples ro-vibrational dynamics.

Functionality

  • LASSO fitting of potential energy surfaces in 30 dimensions
  • Calculation of J=0 vibrational eigenstates at the VCI, VMP2, VASSCF, VASPT2 levels, with up to 4-body approximation of Hamiltonian matrix elements and 4-body excitations.
  • Calculation of vibrationally averaged structures.
  • Importance Sampled fixed node DMC for zero-point and ground state tunnelling splitting evaluation
  • Calculation of J=0 vibrational eigenstates at the VPT2
  • Supports Watson, RPH and ICPH Hamiltonians (only Watson for VPT2 as yet)