#! /bin/sh
# Basic example of TDDFT calculation with different number of singlets and triplets (LOWEST 10 8)
# and multiple gradient calculation (SING_GRADS, TRIP_GRADS)
# Could be useful for external programs like SHARC.
$ADFBIN/adf <<eor
title H2O TDDFT Multiple Gradients
ATOMS
1 O 0.0000000 0.0000000 -0.0668805
2 H -0.7658756 0.0000000 0.5307937
3 H 0.7658756 0.0000000 0.5307937
END
SYMMETRY C(2v)
BASIS
Type SZ
Core None
End
XC
GGA BP86
End
TDA
EXCITATIONS
Lowest 10 8
End
GRADIENT
EXCITEDGO
SING_GRADS
A1 1 2
A2 1
B1 1
END
TRIP_GRADS
A1 1 2 3
A2 1
B1 3
B2 1
END
END
RELATIVISTIC scalar zora
SOPERT
End
GSCORR
PRINT SOMATRIX
NumericalQuality Good
eor
rm logfile
mv TAPE21 t21