## page was renamed from AJMGrpOnly/camcasp/files/formamide-isodensity
## page was renamed from ajm/camcasp/files/formamide-isodensity
#acl +All:read apw185:read,write,delete Known:read All:

<<TableOfContents()>>

= Formamide : Iso-density surface calculation =

{{{
TITLE formamide
TITLE Basis: aug-cc-pVQZ
TITLE CalculationType: PROPERTIES

MEMORY       2048 MB 

SET Global_data
  Units Bohr cm-1
  Scf-code DALTON
  XC-func PBE0
  Overwrite yes
END

MOLECULE formamide at 0.0 0.0 0.0
   Charge    0
   Echo No
   Hessian format SAPT2006
   MO-file HCONH2-A-asc.movecs format ASCII-2
   IP     0.373373 a.u.
   Basis Main
      Spherical
      Units Bohr
      Format GAMESS
      C          6.0        0.73690219      -0.29016270       0.00000000  TYPE C
        #include-camcasp basis/gamess_us/aug-cc-pVQZ/C
      ---
      O          8.0       -0.41965533      -2.26421099       0.00000000  TYPE O
        #include-camcasp basis/gamess_us/aug-cc-pVQZ/O
      ---
      N          7.0       -0.33761508       2.03824113       0.00000000  TYPE N
        #include-camcasp basis/gamess_us/aug-cc-pVQZ/N
      ---
      H1         1.0        2.82092994      -0.20596490       0.00000000  TYPE H1
        #include-camcasp basis/gamess_us/aug-cc-pVQZ/H
      ---
      H2         1.0       -2.23332780       2.19617606       0.00000000  TYPE H2
        #include-camcasp basis/gamess_us/aug-cc-pVQZ/H
      ---
      H3         1.0        0.72278745       3.61139057       0.00000000  TYPE H3
        #include-camcasp basis/gamess_us/aug-cc-pVQZ/H
      ---
   End
   Basis Aux
        Spherical
        Units Bohr
        Format TURBOMOLE
      C          6.0        0.73690219      -0.29016270       0.00000000  TYPE C
        Limit G
        #include-camcasp basis/auxiliary/aug-cc-pVQZ/C
      ---
      O          8.0       -0.41965533      -2.26421099       0.00000000  TYPE O
        Limit G
        #include-camcasp basis/auxiliary/aug-cc-pVQZ/O
      ---
      N          7.0       -0.33761508       2.03824113       0.00000000  TYPE N
        Limit G
        #include-camcasp basis/auxiliary/aug-cc-pVQZ/N
      ---
      H1         1.0        2.82092994      -0.20596490       0.00000000  TYPE H1
        Limit G
        #include-camcasp basis/auxiliary/aug-cc-pVQZ/H
      ---
      H2         1.0       -2.23332780       2.19617606       0.00000000  TYPE H2
        Limit G
        #include-camcasp basis/auxiliary/aug-cc-pVQZ/H
      ---
      H3         1.0        0.72278745       3.61139057       0.00000000  TYPE H3
        Limit G
        #include-camcasp basis/auxiliary/aug-cc-pVQZ/H
      ---
   End
END

SET QUAD
  Type Gauss-Legendre
  Beta 0.5
END

BEGIN GRID
  Molecule formamide
  Angular 200
  Radial  100
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 formamide
  Type RHO
  Eta = 0.0
  Lambda = 1000.0
  Print only normalization constraints
  Solver GELSS Condition = 1e-15
END

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

Begin Display
  MOL-DENSITY
    SLATER-MULTIPLIER = 10
    DR = 0.2 BOHR
    DENSITY-METHOD RHO-C
    ISODENSITY = 0.01
    PREFIX formamide_aQZ_iso0.01
  END
End
Begin Display
  MOL-DENSITY
    SLATER-MULTIPLIER = 10
    DR = 0.3 BOHR
    DENSITY-METHOD RHO-C
    ISODENSITY = 0.001
    PREFIX formamide_aQZ_iso0.001
  END
End
Begin Display
  MOL-DENSITY
    SLATER-MULTIPLIER = 10
    DR = 0.4 BOHR
    DENSITY-METHOD RHO-C
    ISODENSITY = 0.0001
    PREFIX formamide_aQZ_iso0.0001
  END
End


FINISH

}}}