示例:NMR核核心化学班次(NIC):PF3

Download NMR._NICS.run

#!/bin/sh

# The NMR program enables the calculation of so-called nucleus-independent
# chemical shifts (NICS). More details are available in the Properties Programs
# User's Guide.

# In the ADF run, the PointCharges key is used to define points charges with zero
# charge. The GHOSTS key in the nmr program then basically copies this block.
# For the interpretation of the results we refer to the literature.


$ADFBIN/adf <<eor
Title PF3 - scf

Basis
 Type TZP
 Core Large
End

对称 NOSYM

Atoms Z-mat
  1  Xx 0  0  0
  2  P  1  0  0   1.0
  3  F  2  1  0   1.641314   119.702107
  4  F  2  1  3   1.641314   119.702107   120.
  5  F  2  1  3   1.641314   119.702107  -120.
End

PointCharges
   3.0 4.0 5.0 0.0
   1.0 2.0 3.0 0.0
End

NumericalQuality Good

XC
   GGA revPBE
End

SAVE TAPE10

eor


$ADFBIN/nmr <<eor
NMR.
  Out Iso Tens
  GHOSTS
     3.0 4.0 5.0
     1.0 2.0 3.0
  SUBEND
END
eor