A computer package solving the nuclear time-dependent Schrödinger equation to study fundamental molecular reactivity.

  Quantics is a general purpose suite of codes designed to solve the time-dependent Schrödinger equation for molecular systems. It is based around accurate grid-based calculations and implements the powerful multi-configurational time-dependent Hartree algorithm in a number of different flavours. It also allows Gaussian Wavepacket propagations based on the G-MCTDH and vMCG algorithms, including the direct dynamics formulation of DD-vMCG to calculate potential surfaces on-the-fly. Trajectory based simulations of the evolving wavepacket are also possible, including trajectory surface hopping for non-adiabatic systems.

For further details of the capabilities of the package see

Obtaining The Code

Quantics is hosted on the Gitlab development site. It is available on request by e-mail to g.a.worth@ucl.ac.uk. You will need a gitlab account https://www.gitlab.com
The older Heidelberg MCTDH package is still available on request. See the following web site for full details. To MCTDH Home Page

Exercises to help learn the basic ideas of quantum dynamics and how to use the program are available:
Exercise 1
Exercise 2
Exercise 3
Exercise 4
Exercise 5
Supporting Files
A Tutorial

Tutorial Videos

The following short videos form an introduction to using Quantics and running Quantum Dynamics simulations. The following short videos show how to run particular calculations.

Cyber Training Workshop, Buffalo June 2023

The following files are part of the training workshop held at the University of Buffalo, June 2023.
Supporting Files

Developing The Code

To help developers, information on the code structure is included in the on-line documentation. The following videos also cover aspects of the code and implementations.