Title H2O : ISA calculation with CamCASP 6.0.x

Global
  Units Bohr Degrees
  Overwrite Yes
End

Molecule H2O
  I.P.       0.4638 a.u. ( NIST Chem Webbook )
  AC-Shift   0.1311 a.u. ( for PBE0 with an aTZ basis )
  ! Vibrationally averaged geometry from
  ! Mas and Szalewicz [J Chem Phys 104, 7606 (1996)].
  Units Bohr
  O   8.0    0.0000000000    0.0000000000    0.0000000000 Type O
  H1  1.0   -1.4536519600    0.0000000000   -1.1216873200 Type H
  H2  1.0    1.4536519600    0.0000000000   -1.1216873200 Type H
End

Show H2O in XYZ format  ( you could also use PDB as the format )

Run-Type
  Properties
  
  Molecule    H2O
  
  Main-Basis     aVTZ   Type  MC
  Aux-Basis      aVTZ   Type  MC   Cartesian   Use-ISA-Basis  ( this basis *could* be Spherical )
  AtomAux-Basis  aVQZ   Type  MC   Spherical   Use-ISA-Basis  ( this *must* be Spherical )
  ISA-Basis      set2   Min-S-exp-H = 0.2   
                               ( convergence tends to be better with this setting )

  Func         PBE0            ( other functionals possible, but this is probably the best )
  AC           CS00            ( [TH | LINEAR | GRAC] [CS00 | MULTIPOLE | LB94] : CS00 with NWChem)
  Kernel       ALDA+CHF        ( not needed for an ISA calculation )
  SCF-code     NWChem          ( DALTON2015, NWCHEM, etc )

  File-Prefix  H2O_aTZ         ( change this to something reasonable )

  #METHOD      isa-A           ( this will use the file isa-A from the methods/ directory )

End

Finish