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