CamCASP/Programming/5/example1

CamCASP => Programming => Auxiliary Basis sets

Example 1

Input file

Title DF and integral tests: 1s1p basis

Memory 100 MB

Set Global
  CamCASP /home/am592/CamCASP/5.4.00
  Units cm-1 Bohr Degree
End

Molecule A at 0.0 0.0 0.0
  Charge 0
  Echo No
  MO-file 1s1p.mos ASCII
  Basis Main
    Spherical
    Format Turbomole
    A  2.0  0.0 0.0 0.0
      1   p
        1.5   1.0
      1   s
        0.5   1.0
    ---
  End
  Basis Aux
    Spherical
    ! Cartesian
    Format Turbomole
    A  2.0  0.0 0.0 0.0
      1   s
        1.0   1.0
      1   p
        2.0   1.0
      1   d
        3.0   1.0
    ---
  End
End

Set DF
  Eta = 0.0
  Lambda = 0.0
End

Begin DF
  Molecule A
  Type NN
  Print solution and normalization constraints
  Debug matrices
End

Begin DF-ints
  Int Type NUCA Desc OOAA Switch = 0 Print
  Int Type NUCA Desc OOAA Switch = 1 Print
End

Finish

And you will need the MO file. Call it 1s1p.mos

MO  4
  1.0   0.0   0.0   0.0
  0.0   1.0   0.0   0.0
  0.0   0.0   1.0   0.0
  0.0   0.0   0.0   1.0
Energy 4
  1.0
  2.0
  3.0
  4.0