Example: TD-CDFT for Copper (NewResponse)¶
#! /bin/sh
$ADFBIN/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