Example: FDE and COSMO: H2O-NH3¶
Download LoCOSMO_H2O-NH3_TDDFT.run
#!/bin/sh
# This is example for a calculation of excitation energies using FDE and
# localized COSMO, which is based on the LoCOSMO_H2O-NH3 example. The difference
# is that it includes the calculation of excitation energies (EXCITATION block
# key), and performs only 1 freeze-and-thaw cycle for H2 O and NH3 in COSMO
# (water). The input for the fragment calculations are not repeated here.
$ADFBIN/adf <<EOR
Title H2O isolated
ATOMS
H 0.0201 0.6299 0.0000
O -0.0370 1.6130 0.0000
H 0.8936 1.9007 0.0000
END
SYMMETRY NOSYM
XC
GGA BP86
END
BASIS
Type DZP
CreateOutput None
END
NumericalQuality Good
EXACTDENSITY
EPRINT
SFO NOEIG NOOVL NOORBPOP
SCF NOPOP
END
NOPRINT BAS FUNCTIONS
SOLVATION
END
EOR
mv TAPE21 t21.iso.rho1
$ADFBIN/adf <<EOR
Title NH3 isolated
ATOMS
N -0.0370 -1.4327 0.0000
H 0.8110 -2.0086 0.0000
H -0.5850 -1.6987 0.8244
H -0.5850 -1.6987 -0.8244
END
SYMMETRY NOSYM
XC
GGA BP86
END
BASIS
Type DZP
CreateOutput None
END
NumericalQuality Good
EXACTDENSITY
EPRINT
SFO NOEIG NOOVL NOORBPOP
SCF NOPOP
END
NOPRINT BAS FUNCTIONS
SOLVATION
END
EOR
mv TAPE21 t21.iso.rho2
$ADFBIN/adf <<EOR
Title FT cycles for H2O-NH3
ATOMS
H 0.0201 0.6299 0.0000 f=frag1
O -0.0370 1.6130 0.0000 f=frag1
H 0.8936 1.9007 0.0000 f=frag1
N -0.0370 -1.4327 0.0000 f=frag2
H 0.8110 -2.0086 0.0000 f=frag2
H -0.5850 -1.6987 0.8244 f=frag2
H -0.5850 -1.6987 -0.8244 f=frag2
END
SYMMETRY NOSYM
FRAGMENTS
frag1 t21.iso.rho1
frag2 t21.iso.rho2 type=FDE &
FDEOPTIONS RELAX
SubEnd
END
XC
GGA BP86
END
NumericalQuality Good
EXACTDENSITY
EPRINT
SFO NOEIG NOOVL NOORBPOP
SCF NOPOP
END
NOPRINT BAS FUNCTIONS
SOLVATION
CHARGED LoCOSMO 3.0
END
EXCITATIONS
END
FDE
PW91k
RELAXCYCLES 1
END
EOR