Geometry optimizations and molecular dynamics

Geometry optimizations and molecular dynamics simulations can only be performed after an electronic spectra calculation. A typical input file would contain the sections

 &CPMD
   OPTIMIZE GEOMETRY
   TDDFT
   RESTART WAVEFUNCTION COORDINATES LINRES
 &END

 &TDDFT
  STATES SINGLET
    1
  TAMM-DANCOFF
  DAVIDSON PARAMETER
  150 1.D-7 50
  FORCE STATE
   1
 &END

The keywords in section &CPMD are all mandatory. The section &TDDFT specifies that the optimization should be performed for the first excited singlet state. Replacing OPTIMIZE GEOMETRY by MOLECULAR DYNAMICS BO would result in a molecular dynamics simulation. In this case further input specifying the time step, maximal number of steps, thermostats, etc. would also be supplied.