示例:原始基本函数重叠的计算

Download CalcOverlapOnly.run

使用关键亚煅烧率计算几乎重合核坐标的原始基函数重叠的示例。 ADF在计算这些重叠后将停止。在输出中打印重叠,但也以矩阵%SMAT的二进制格式存在于磁带15上。

$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