Example: TD-CDFT for Copper (NewResponse)¶

#! /bin/sh

$AMSBIN/ams <<eor

Task SinglePoint

System
   Lattice :: FCC
      0     1.805 1.805
      1.805 0     1.805
      1.805 1.805 0
   End

   Atoms
      Cu  0.00  0.00  0.00
   End
End

Engine Band 
   Title NewResponse of Cu within ALDA  

   NumericalQuality basic

   KSpace
     Regular
       NumberOfPoints 5 5 5
     End
   End

   NewResponse
      nfreq         10
      freqLow       0.1
      freqHigh      10.0
      activeEspace  10
   END

   NewResponseSCF
      Criterion       0.1
      LowFreqAlgo     true
      COApproach      true
      COApproachBoost true
   End

   NewResponseKSPACE
      subsimp       5
   End

   Basis
      Type TZ2P
      Core Large
   End
EndEngine

eor