示例:原始基本函数重叠的计算

Download CalcOverlapOnly.run

#! /bin/sh

# 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.
# Could be useful for external programs like SHARC.


"$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
eor

rm TAPE15 TAPE21
rm logfile