Quantics is suite of programs for molecular quantum dynamics simulations. The package is able to set up and propagate a wavepacket using the MCTDH method [Beck]. Numerically exact propagation is also possible for small systems using a variety of standard integration schemes [Lefo], as is the solution of the time-independent Schrödinger equation using Lanczos diagonalisation. The program can also be used to generate a ground state wavefunction using energy relaxation (i.e. propagation in imaginary time) and with the “improved relaxation” it is even possible to generate (low lying) excited states. Within the Quantics package there are also programs to propagate density operators (by solving the Liouville-von Neumann equation for open or closed system) [Mey], a program for fitting complicated multi-dimensional potential energy function, programs for determining bound or resonance energies by filter-diagonalisation, parameters of a vibronic coupling Hamiltonian, and many more. Recent developments include the use of Gaussian wavepacket based methods (G-MCTDH) and interfaces to quantum chemistry programs such as Gaussian and Molpro allow direct dynamics calculations using the vMCG method [Ric]. The following modules are extension of Quantics functionalities developed at E-CAM Extended Software Development Workshops.
CoE: E-CAM
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