#!/bin/sh
# Calculation of excitation energies and response properties of C2 H4 , with the
# VK functional, thus using time-dependent current-density-functional theory.
$ADFBIN/adf <<eor
title C2H4 excitation energy calculation with the VK functional
ATOMS
1. C 0.000000 0.000000 0.666318
2. C 0.000000 0.000000 -0.666318
3. H 0.000000 0.928431 1.239388
4. H 0.000000 -0.928431 1.239388
5. H 0.000000 0.928431 -1.239388
6. H 0.000000 -0.928431 -1.239388
END
BASIS
C ET/ET-pVQZ/C
H ET/ET-pVQZ/H
END
EXCITATIONS
END
CURRENTRESPONSE
END
eor
mv TAPE21 C2H4_ET-pVQZ.t21
rm logfile
$ADFBIN/adf <<eor
title C2H4 response calculation with the VK functional
ATOMS
1. C 0.000000 0.000000 0.666318
2. C 0.000000 0.000000 -0.666318
3. H 0.000000 0.928431 1.239388
4. H 0.000000 -0.928431 1.239388
5. H 0.000000 0.928431 -1.239388
6. H 0.000000 -0.928431 -1.239388
END
BASIS
Type TZ2P
END
RESPONSE
ALLCOMPONENTS
END
CURRENTRESPONSE
END
eor
mv TAPE21 C2H4_TZ2P.t21