## page was renamed from AJMGrpOnly/camcasp/isa/examples/h2o-atz
## page was renamed from ajm/camcasp/isa/examples/h2o-atz
#acl +All:read apw185:read,write,delete Known:read All:

<<TableOfContents()>>

= H2O : aTZ ISA CamCASP commands =

{{{
TITLE H2O
TITLE Basis: aug-cc-pVTZ
TITLE CalculationType: PROPERTIES

MEMORY        1000 MB 

SET Global_data
  Units Bohr cm-1
  Scf-code Dalton
  XC-func PBE0
  Overwrite yes
  Debug Timer On
END

MOLECULE H2O at 0.0 0.0 0.0
   Charge    0
   Echo No
   ! IP 0.4638 a.u.
   IP 0.00 a.u.
   Hessian format SAPT2006
   MO-file vectA.data Format BINARY
   Basis Main
      Spherical
      Units Bohr
      Format GAMESS
      O          8.0        0.00000000       0.00000000       0.00000000  TYPE O
        #include-camcasp basis/gamess_us/aug-cc-pVTZ/O
      ---
      H1         1.0       -1.45365196       0.00000000      -1.12168732  TYPE H
        #include-camcasp basis/gamess_us/aug-cc-pVTZ/H
      ---
      H2         1.0        1.45365196       0.00000000      -1.12168732  TYPE H
        #include-camcasp basis/gamess_us/aug-cc-pVTZ/H
      ---
   End
   Basis Aux
        ! Cartesian
        Spherical
        Units Bohr
        Format TURBOMOLE
      O          8.0        0.00000000       0.00000000       0.00000000  TYPE O
        Limit G
        #include-camcasp basis/auxiliary/user-def/O1
      ---
      H1         1.0       -1.45365196       0.00000000      -1.12168732  TYPE H
        Limit G
        Limit Min-S-Exp = 0.2
        #include-camcasp basis/auxiliary/user-def/H1
      ---
      H2         1.0        1.45365196       0.00000000      -1.12168732  TYPE H
        Limit G
        Limit Min-S-Exp = 0.2
        #include-camcasp basis/auxiliary/user-def/H1
      ---
   End
END

SET QUAD
  Type Gauss-Legendre
  Beta 0.5
END

BEGIN GRID
  Molecule H2O
  Angular 200
  Radial  40
END

SET Lattice
  Charge   1.0
  LoLim    2.0
  HiLim    4.0
  Random   2000
  Seed     1
END
SET PROPAGATOR
  Type CKS
  Hessians Internal
  DF with constraints
  DF-integrals
END

SET DF-INTEGRALS
  DF-TYPE-MONOMER NN
END

BEGIN DF
  Molecule H2O
  Type RHO
  Eta = 0.0 
  Lambda = 0.0 
  Gamma = 0.0
  Print only normalization constraints
END

Begin Multipoles
  Molecule H2O
  DF Type RHO without constraints
  Rank 4
End

BEGIN DF
  Molecule H2O
  Type RHO
  Eta = 0.0 
  Lambda = 0.0 
  Gamma = 1e-4  DeltaZ = 0.9 
  Print only normalization constraints
END

Begin Multipoles
  Molecule H2O
  DF Type RHO with constraints
  Rank 4
End


Begin Stockholder
  Molecule H2O
  DF = Drho
  W-INIT = Drho-C
  ISA-Algorithm DF+ISA  Zeta = 0.1
  Solver GELSS Condition = 1e-08
  Convergence
    Convergence-Type Q
    EPS-Norm = 1.0e-10
    EPS-Q    = 1.0e-4
    Max-Iter = 160
    W-Damping = 0.0
    W-Mix-Fraction = 0.0  Skip-Iterations = 20
  End
  W-TAILS
    Func = 1
    R1-Multiplier = 2.0
    R2-Multiplier = 3.0
    Fit-Type = 3
    W-Tests
  END
End

Begin Multipoles
  Molecule H2O
  DF Type ISA
  Rank 4
End

}}}