#!/bin/sh

# Example for an excited state geometry optimization and frequency calculation.

# Needed for such excited state optimizations are the key EXCITATIONS (to
# calculate excitation energies), the key GEOMETRY (to do a geometry
# optimization) and the key EXCITEDGO (to select for which excitation a geometry
# optimization should be performed). The ground state and excited state are open
# shell.


$ADFBIN/adf <<eor
TITLE PH2 Excited state geometry

atoms
    P          0.000000    0.000000   0.0 
    H          0.7         0.0        0.7  
    H         -0.7         0.0        0.7   
end

XC 
 GGA BP86
END

UNRESTRICTED

CHARGE 0 1
BeckeGrid
 Quality good
End
ExactDensity

GEOMETRY
 ITERATIONS 50
 CONVERGE E=0.0001 grad=0.00001
END
SCF
  converge 1.0e-9
END

basis
 TYPE DZ   
 CORE NONE
end

excitations
LOWEST 10
onlysing
end

EXCITEDGO
 STATE  B2 1
 OUTPUT 1
end

eor

cp TAPE21 PH2.t21


# Next the frequencies are calculated of the excited state. A restart is used to
# pick up the excited state geometry of the previous calculation. Note that in a
# numerical FREQUENCIES calculation symmetry is turned off except to reduce the
# number of points calculated. Thus irrespective of the specified point group
# symmetry the symmetry label A of SYMMETRY NOSYM should be used to select the
# excited state. Care should be taken to ensure that the correct state is chosen
# in this frequencies calculation as the excited state number can change when
# the point group is changed. In this case instead of 'B2 1' one needs to select
# 'A 1'. Accurate SCF convergence parameters are used.


$ADFBIN/adf <<eor
TITLE PH2 Excited state frequencies

atoms
P         0.000000    0.000000    0.002878
H         1.258230    0.000000    0.655775
H        -1.258230    0.000000    0.655775
end

XC 
 GGA BP86
END

UNRESTRICTED

CHARGE 0 1
BeckeGrid
 Quality good
End
ExactDensity

GEOMETRY
 FREQUENCIES
 End
END
SCF
  converge 1.0e-9
END

basis
 TYPE DZ   
CORE NONE
end

excitations
LOWEST 10
onlysing
end

EXCITEDGO
 STATE  A 1
 OUTPUT 2
 CPKS EPS=0.000001
end

eor