#!/bin/sh

# ===============================================
# Generate shell-resolved spin populations
# ===============================================

AMS_JOBNAME=gen_ldepsp $AMSBIN/ams <<EOF > out.trash

Task SinglePoint

System
    Atoms
        O -1.361332295 -0.04735246111 -0.02869152269
        O -0.09790358374 0.6673459552 0.06152027535
        H -1.738074016 0.103293031 0.8758691702
        H 0.2801603051 0.514241345 -0.8420753829
    End
End

Engine DFTB
   Model SCC-DFTB
   ResourcesDir DFTB.org/mio-1-1
   SCC
       OrbitalDependent Yes
       Unrestricted Yes
   End
   Occupation Strategy=aufbau
   UnpairedElectrons 2
EndEngine

EOF

# ===============================================
# Restart from shell-resolved spin populations
# ===============================================
AMS_JOBNAME=res_ldepsp $AMSBIN/ams <<EOF

Task SinglePoint

System
    Atoms
        O -1.361332295 -0.04735246111 -0.02869152269
        O -0.09790358374 0.6673459552 0.06152027535
        H -1.738074016 0.103293031 0.8758691702
        H 0.2801603051 0.514241345 -0.8420753829
    End
End

Engine DFTB
   Model SCC-DFTB
   ResourcesDir DFTB.org/mio-1-1
   SCC
       OrbitalDependent Yes
       Unrestricted Yes
   End
   Occupation Strategy=aufbau
   UnpairedElectrons 2
EndEngine

EngineRestart gen_ldepsp.results/dftb.rkf

EOF




# ===============================================
# Generate shell-resolved Mulliken charges
# ===============================================

AMS_JOBNAME=gen_ldepq $AMSBIN/ams <<EOF > out.trash

Task SinglePoint

System
    Atoms
        O -1.361332295 -0.04735246111 -0.02869152269
        O -0.09790358374 0.6673459552 0.06152027535
        H -1.738074016 0.103293031 0.8758691702
        H 0.2801603051 0.514241345 -0.8420753829
    End
End

Engine DFTB
   Model SCC-DFTB
   ResourcesDir DFTB.org/mio-1-1
   SCC
       OrbitalDependent Yes
   End
EndEngine

EOF

# ===============================================
# Restart from shell-resolved Mulliken charges
# ===============================================

AMS_JOBNAME=res_ldepq $AMSBIN/ams <<EOF

Task SinglePoint

System
    Atoms
        O -1.361332295 -0.04735246111 -0.02869152269
        O -0.09790358374 0.6673459552 0.06152027535
        H -1.738074016 0.103293031 0.8758691702
        H 0.2801603051 0.514241345 -0.8420753829
    End
End

Engine DFTB
   Model SCC-DFTB
   ResourcesDir DFTB.org/mio-1-1
   SCC
       OrbitalDependent Yes
   End
EndEngine

EngineRestart gen_ldepq.results/dftb.rkf

EOF




# ===============================================
# Generate atom-resolved spin populations
# ===============================================

AMS_JOBNAME=gen_asp $AMSBIN/ams <<EOF > out.trash

Task SinglePoint

System
    Atoms
        O -1.361332295 -0.04735246111 -0.02869152269
        O -0.09790358374 0.6673459552 0.06152027535
        H -1.738074016 0.103293031 0.8758691702
        H 0.2801603051 0.514241345 -0.8420753829
    End
End

Engine DFTB
   Model SCC-DFTB
   ResourcesDir DFTB.org/mio-1-1
   SCC
       Unrestricted Yes
   End
   Occupation Strategy=aufbau
   UnpairedElectrons 2
EndEngine

EOF

# ===============================================
# Restart from atom-resolved spin populations
# ===============================================

AMS_JOBNAME=res_asp $AMSBIN/ams <<EOF

Task SinglePoint

System
    Atoms
        O -1.361332295 -0.04735246111 -0.02869152269
        O -0.09790358374 0.6673459552 0.06152027535
        H -1.738074016 0.103293031 0.8758691702
        H 0.2801603051 0.514241345 -0.8420753829
    End
End

Engine DFTB
   Model SCC-DFTB
   ResourcesDir DFTB.org/mio-1-1
   SCC
       Unrestricted Yes
   End
   Occupation Strategy=aufbau
   UnpairedElectrons 2
EndEngine

EngineRestart gen_asp.results/dftb.rkf

EOF




# ===============================================
# Generate atom-resolved Mulliken charges
# ===============================================

AMS_JOBNAME=gen_aq $AMSBIN/ams <<EOF > out.trash

Task SinglePoint

System
    Atoms
        O -1.361332295 -0.04735246111 -0.02869152269
        O -0.09790358374 0.6673459552 0.06152027535
        H -1.738074016 0.103293031 0.8758691702
        H 0.2801603051 0.514241345 -0.8420753829
    End
End

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

EOF

# ===============================================
# Restart from atom-resolved Mulliken charges
# ===============================================

AMS_JOBNAME=res_aq $AMSBIN/ams <<EOF

Task SinglePoint

System
    Atoms
        O -1.361332295 -0.04735246111 -0.02869152269
        O -0.09790358374 0.6673459552 0.06152027535
        H -1.738074016 0.103293031 0.8758691702
        H 0.2801603051 0.514241345 -0.8420753829
    End
End

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

EngineRestart gen_aq.results/dftb.rkf

EOF