Example: Calculation of overlap of primitive basis functions

Download CalcOverlapOnly.run

Example for calculating overlaps of primitive basis functions for almost coinciding nuclear coordinates, using the key CALCOVERLAPONLY. ADF will stop after the calculation of these overlaps. The overlap is printed in the output, but is also present on TAPE15 in binary format in Matrices%Smat.

$ADFBIN/adf <<eor
TITLE CH2S overlap of near identical geometries

ATOMS
  C  0.1662008    -0.0114225    0.0220295
  S  1.7387976    0.003246    -0.0021948
  H  -0.3207087    0.9655128    -0.0963368
  H  -0.479404    -0.9324828    -0.0963367
  C.1  0.167746  -0.0109425  0.0203042
  S.1  1.7382268  0.002927  -0.0020154
  H.1  -0.329981  0.9728265  -0.0893183
  H.1  -0.4704213  -0.9353924  -0.088502
END

BASIS
  type DZP
  core NONE
  createoutput NONE
END

CALCOVERLAPONLY
PRINT SMAT
SAVE TAPE15
End Input

eor