#! /bin/sh


$ADFBIN/adf  << eor
TITLE  HCl(0) reference run (gas phase)

ATOMS Cartesian
  H    0.000000     0.000000    0.000000
  Cl   1.304188     0.000000    0.000000
END

Basis
 Type DZP
End

NOPRINT Bas EigSFO EKin SFO, frag, functions
EPRINT
SCF NoEigvec
END
END INPUT
eor

rm TAPE21 logfile


$ADFBIN/adf << eor
TITLE  HCl(1) Solv-excl surfac; Gauss-Seidel (old std options)

SYMMETRY  NOSYM

ATOMS Cartesian
  H    0.000000     0.000000    0.000000    R=1.18
  Cl   1.304188     0.000000    0.000000    R=1.75
END

Fragments
 H  t21.H
 Cl t21.Cl
End

SOLVATION
   Solvent        epsilon=78.8 radius=1.4 cav0=1.321 cav1=0.0067639
   SurfaceType    delley
   DivisionLevel  ND=4  min=0.5  Ofac=0.8
   ChargeUpdate   Method=Gauss-Seidel
   DiscAttributes SCale=0.01  LEGendre=10 TOLerance=1.0d-2
   SCF            Variational
   C-Matrix       Exact
END

NOPRINT Bas EigSFO EKin SFO, frag, functions
EPRINT
SCF NoEigvec
END
END INPUT
eor

rm TAPE21 logfile


$ADFBIN/adf  << eor
TITLE  HCl(9) NoDisk and Cmatrix potential

FRAGMENTS
   H    t21.H
   Cl   t21.Cl
END

ATOMS Cartesian
  H    0.000000     0.000000    0.000000    R=1.18
  Cl   1.304188     0.000000    0.000000    R=1.75
END

SOLVATION
   Solvent        epsilon=78.8 radius=1.4 cav0=1.321 cav1=0.0067639
   SurfaceType    delley
   DivisionLevel  ND=4  min=0.5  Ofac=0.8
   ChargeUpdate   Method=conjugate-gradient
   SCF            Variational
   C-Matrix       POTENTIAL
END

NOPRINT Bas EigSFO EKin SFO, frag, functions
EPRINT
SCF NoEigvec
END
END INPUT
eor