Example: Excited state geometry optimization with a constraint: CH2O¶

Download EGO_CH2O_trip_constr.run

#!/bin/sh

# Example for an excited triplet state geometry optimization with a constraint
# included.

# Needed for such excited state optimizations are the key EXCITATIONS (to
# calculate excitation energies), and the key EXCITEDGO (to select for which 
# excitation a geometry optimization should be performed). 
# Note that one has to select the state with the irrep name A'', and not with AAA.


$AMSBIN/ams <<eor
System
  atoms
     C  0.0  0.0  0.0
     O  1.2  0.0  0.0
     H -0.5  0.5  0.9
     H -0.5  0.4 -0.9
  end
end

Task GeometryOptimization

Constraints
  Distance 1 2 1.2
end

Engine ADF
  excitations
    davidson
    end
    lowest 5
    onlytrip
  end
  excitedgo
    output 2
    state A 1
    triplet
  end
  numericalquality good
  basis
    core NONE
    type DZ
  end
  symmetry nosym
EndEngine
eor