Example: Meta-GGA energy functionals: OH¶
#! /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