Example: sTDA excitation energies RS functional: Bimane¶
#! /bin/sh
# Calculation of the excitation energies of Bimane using the simplified Tamm-
# Dancoff (sTDA) method by Grimme, for a range-separated function. This method
# is meant for hybrid functionals or range-separated functionals during the SCF.
# In this example the range-separated functional wB97X is used during the SCF.
# In the the calculation of the excitation energies the sTDA method is used
# in which the required integrals are approximated. For range-separated
# functional one needs to set the parameters manually. Note that the alpha and
# beta parameters for sTDA for range separated functionals in the Risthaus paper
# (dx.doi.org/10.1039/C3CP54517B) are mixed up. A TZP or TZ2P basis set is
# recommended for this method.
# To use the wB97X range-separated functional LibXC is needed. Symmetry NOSYM is
# required. The sTDA parameters should be set with the subkeys GRIMMEAEX,
# GRIMMEALPHA, and GRIMMEBETA of the key MODIFYEXCITATION.
$AMSBIN/ams <<eor
Task SinglePoint
System
Atoms
C 1.331698 -1.879605 -0.108603
C 2.132097 -0.654088 -0.003948
C 1.302873 0.426430 -0.104903
C -1.300787 0.433951 -0.101824
C -2.136017 -0.641707 0.001280
C -1.342993 -1.871870 -0.104659
N -0.000534 -0.021248 -0.324354
N -0.004568 -1.403598 -0.331622
O -1.679176 -3.039253 -0.043168
O 1.661467 -3.048960 -0.049039
C -1.615093 1.891323 -0.058117
C -3.618641 -0.678771 0.170347
C 1.626055 1.881942 -0.064754
C 3.614962 -0.700043 0.160744
H -4.049414 0.325596 0.200326
H -3.887430 -1.197656 1.097229
H -4.086348 -1.233771 -0.650635
H -1.173280 2.374317 0.820379
H -2.696603 2.026980 -0.008719
H -1.243008 2.407629 -0.949030
H 2.707594 2.010775 -0.000483
H 1.174301 2.373283 0.803861
H 1.270709 2.395192 -0.964373
H 4.079173 -1.241294 -0.671464
H 3.883147 -1.237421 1.077108
H 4.049818 0.301869 0.208419
End
End
Engine ADF
Basis
Type DZ
Core None
End
Symmetry nosym
Excitations
STDA
OnlySing
end
XC
LibXC wB97X
End
ModifyExcitation
GRIMMEPERTC
GRIMMEAEX 0.56
GRIMMEALPHA 4.51
GRIMMEBETA 8.00
end
EndEngine
eor