Example: Meta-GGA energy functionals: OH

Download OH_MetaGGA.run

#! /bin/sh

$ADFBIN/adf <<eor
TITLE  OH radical, C*v symm. MP2(full)/6-31G* Geom. MP2=-75.5232063                                                           

ATOMS
O     0.000000    0.000000    0.108786
H     0.000000    0.000000   -0.870284
END

SYMMETRY C(2V)

IrrepOCCUPATIONS
A1 3 // 3
A2 0 // 0
B1 1 // 1
B2 1 // 0
END

UNRESTRICTED

DEPENDENCY bas=1.0e-4
NOPRINT BAS FIT FUNCTIONS SFO
METAGGA

XC
 MetaHybrid TPSSh
END

CHARGE 0 1

NumericalQuality VeryGood

Basis
 Type ET/ET-QZ3P
END

eor

rm TAPE21 logfile

$ADFBIN/adf <<eor
TITLE  OH radical, C*v symm. MP2(full)/6-31G* Geom. MP2=-75.5232063                                                           

ATOMS
O     0.000000    0.000000    0.108786
H     0.000000    0.000000   -0.870284
END

SYMMETRY C(2V)

IrrepOCCUPATIONS
A1 3 // 3
A2 0 // 0
B1 1 // 1
B2 1 // 0
END

UNRESTRICTED

DEPENDENCY bas=1.0e-4
NOPRINT BAS FIT FUNCTIONS SFO
METAGGA

XC
 METAGGA SCF TPSS
END
HARTREEFOCK

CHARGE 0 1

NumericalQuality VeryGood

Basis
 Type ET/ET-QZ3P
END

eor

rm TAPE21 logfile

$ADFBIN/adf -n1 <<eor
create H file=$ADFRESOURCES/ET/ET-QZ3P/H
XC 
GGA PBE 
END  
HARTREEFOCK
eor

mv TAPE21 t21.H

$ADFBIN/adf -n1 <<eor
create O file=$ADFRESOURCES/ET/ET-QZ3P/O
XC 
GGA PBE 
END  
HARTREEFOCK
eor

mv TAPE21 t21.O

$ADFBIN/adf -n1 <<eor
title   H unrestricted correction

ATOMS
H     0.0    0.0    0.0
end

fragments 
H         t21.H
end

unrestricted
charge 0 1
NumericalQuality VeryGood
METAGGA
xc
GGA PBE
end
HARTREEFOCK

eor

mv TAPE21 t21.unr.H 

$ADFBIN/adf -n1 <<eor
title   O unrestricted correction

ATOMS
O     0.0    0.0    0.0
end

fragments 
O         t21.O
end

unrestricted
charge 0 2
NumericalQuality VeryGood
METAGGA
symmetry C(lin)
Irrepoccupations
sigma  3 // 3
pi     2 // 0
end
xc
GGA PBE
end
HARTREEFOCK

eor

mv TAPE21 t21.unr.O 




$ADFBIN/adf <<eor
TITLE  OH radical, C*v symm. MP2(full)/6-31G* Geom. MP2=-75.5232063                                                           

ATOMS
O     0.000000    0.000000    0.108786
H     0.000000    0.000000   -0.870284
END

SYMMETRY C(2V)

IrrepOCCUPATIONS
A1 3 // 3
A2 0 // 0
B1 1 // 1
B2 1 // 0
END

UNRESTRICTED

DEPENDENCY bas=1.0e-4
NOPRINT BAS FIT FUNCTIONS SFO
METAGGA

XC
GGA PBE
END
HARTREEFOCK

CHARGE 0 1

NumericalQuality VeryGood

FRAGMENTS 
O  t21.O 
H  t21.H 
END

ENERGYFRAG 
O  t21.unr.O 
H  t21.unr.H 
END

eor

rm TAPE21 logfile

$ADFBIN/adf -n1 <<eor
create H file=$ADFRESOURCES/ET/ET-QZ3P/H
XC 
GGA OLYP 
END  
HARTREEFOCK
eor

mv TAPE21 t21.H

$ADFBIN/adf -n1 <<eor
create O file=$ADFRESOURCES/ET/ET-QZ3P/O
XC 
GGA OLYP 
END  
HARTREEFOCK
eor

mv TAPE21 t21.O

$ADFBIN/adf -n1 <<eor
title   H unrestricted correction

ATOMS
H     0.0    0.0    0.0
end

fragments 
H         t21.H
end

unrestricted
charge 0 1
NumericalQuality VeryGood
METAGGA
xc
GGA OLYP
end
HARTREEFOCK

eor

mv TAPE21 t21.unr.H 

$ADFBIN/adf -n1 <<eor
title   O unrestricted correction

ATOMS
O     0.0    0.0    0.0
end

fragments 
O         t21.O
end

unrestricted
charge 0 2
NumericalQuality VeryGood
METAGGA
symmetry C(lin)
Irrepoccupations
sigma  3 // 3
pi     2 // 0
end
xc
GGA OLYP
end
HARTREEFOCK

eor

mv TAPE21 t21.unr.O 




$ADFBIN/adf <<eor
TITLE  OH radical, C*v symm. MP2(full)/6-31G* Geom. MP2=-75.5232063                                                           

ATOMS
O     0.000000    0.000000    0.108786
H     0.000000    0.000000   -0.870284
END

SYMMETRY C(2V)

IrrepOCCUPATIONS
A1 3 // 3
A2 0 // 0
B1 1 // 1
B2 1 // 0
END

UNRESTRICTED

DEPENDENCY bas=1.0e-4
NOPRINT BAS FIT FUNCTIONS SFO
METAGGA

XC
GGA OLYP
END
HARTREEFOCK

CHARGE 0 1

NumericalQuality VeryGood

FRAGMENTS 
O  t21.O 
H  t21.H 
END

ENERGYFRAG 
O  t21.unr.O 
H  t21.unr.H 
END

eor