CFOUR | Main / Interface To NEWTON-X

Newton-X is a molecular dynamics program by Barbatti et al. (Universität Wien, Austria), developed for the time-dependent description of nuclear motion based on the Newtonian equations.

The interface between CFour and Newton-X is a part of the Newton-X package, so one only has to prepare an appropriate input for CFour. Presently, only adiabatic dynamics with the EOMEE-CCSD method is available. Here is an example of a ZMAT file you should place in the JOB_AD directory.

In this example, the dynamics is performed for the first excited state (state no. 2 in Newton-X input). If more excited states are to be monitored, specify it with the ESTATE_SYM keyword as well as in the Newton-X input. The state of dynamics can be selected in the Newton-X input. Exploitation of molecular symmetry is not currently supported.

For further information about Newton-X and this interface, please visit the Newton-X website: http://www.univie.ac.at/newtonx/