#!/bin/sh
# Calculation of excitation energies and response properties of C2 H4 , with the
# VK functional, thus using time-dependent current-density-functional theory.
AMS_JOBNAME=C2H4_ET-pVQZ $AMSBIN/ams <<eor
Task SinglePoint
System
Atoms
C 0.000000 0.000000 0.666318
C 0.000000 0.000000 -0.666318
H 0.000000 0.928431 1.239388
H 0.000000 -0.928431 1.239388
H 0.000000 0.928431 -1.239388
H 0.000000 -0.928431 -1.239388
END
END
Engine ADF
title C2H4 excitation energy calculation with the VK functional
basis
Type ET/ET-pVQZ
END
EXCITATIONS
END
CURRENTRESPONSE
END
EndEngine
eor
AMS_JOBNAME=C2H4_TZ2P $AMSBIN/ams <<eor
Task SinglePoint
System
Atoms
C 0.000000 0.000000 0.666318
C 0.000000 0.000000 -0.666318
H 0.000000 0.928431 1.239388
H 0.000000 -0.928431 1.239388
H 0.000000 0.928431 -1.239388
H 0.000000 -0.928431 -1.239388
END
End
Engine ADF
title C2H4 response calculation with the VK functional
basis
Type TZ2P
END
RESPONSE
ALLCOMPONENTS
END
CURRENTRESPONSE
END
EndEngine
eor