30.5 Examples

The following two examples show how AIMS can be run in either single-state first-principle molecular dynamics mode, or multi-state spawning mode. The parameters found in these input files were chosen for illustrative purposes and are not necessarily appropriate for your system of interest. It is recommended the literature be consulted before performing AIMS simulations.

Ethylene Hartree-Fock First-Principles Molecular Dynamics

aims_ethyl_HF.com aims_ethyl_HF/Control.dat aims_ethyl_HF/Geometry.dat Ethylene CASSCF Spawning Dynamics

aims_ethyl_CASSCF.com aims_ethyl_CASSCF/Control.dat aims_ethyl_CASSCF/Geometry.dat aims_ethyl_CASSCF/Frequencies.dat


molpro@molpro.net 2018-10-21