Example: Geometry optimization following a specific excited state¶

#!/bin/sh

# This test optimizes the 1st and 3rd triplet excitation of
# carbon monoxide. The difficult thing about these two is
# that they change character during the optimization. What
# is the lowest triplet at the ground state equilibrium will
# become the third triplet during the optimization and vice
# versa. We are using the eigenfollow keyword to follow the
# excitations during the geometry optimization.

AMS_JOBNAME=followT1 $AMSBIN/ams << eor

Task GeometryOptimization

System
    Atoms
      C    0.0000    0.0000    0.0000
      O    1.1000    0.0000    0.0000
    End
End

Engine DFTB

   Model SCC-DFTB
   ResourcesDir DFTB.org/mio-1-1

   Properties
       Excitations
           TDDFTB
               Calc triplet
               Lowest 10
               Print EVContribs
           End
           TDDFTBGradients
               Excitation 1
               Eigenfollow true
           End
       End
   End

EndEngine

Log
   Info TDDFTBExcitationFollowerModule
End

eor


AMS_JOBNAME=followT3 $AMSBIN/ams << eor

Task GeometryOptimization

System
    Atoms
      C    0.0000    0.0000    0.0000
      O    1.1000    0.0000    0.0000
    End
End

Engine DFTB

   Model SCC-DFTB
   ResourcesDir DFTB.org/mio-1-1

   Properties
       Excitations
           TDDFTB
               Calc triplet
               Lowest 10
               Print EVContribs
           End
           TDDFTBGradients
               Excitation 3
               Eigenfollow true
           End
       End
   End

EndEngine

Log
   Info TDDFTBExcitationFollowerModule
End

eor