Hello there,
Defining a sub-symmetry for computing excitation energies seems to be broken for LC-DFT. In the example below, if I change the functional definition from PBE to LC-PBE, by changing
XC xpbe96 cpbe96 ->
xc xcampbe96 1.0 cpbe96 1.0 HFexch 1.0
cam 0.30 cam_alpha 0.0 cam_beta 1.0
then NWchem computes excitation energies of all symmetries, instead of only b2. Any idea why this would happen?
Example:
START etfet
TITLE "EtFEt charge transfer"
memory total 2000 mb
GEOMETRY
C 0.00000000 -0.67046000 -5.71886438
C 0.00000000 0.67046000 -5.71886438
H 0.93766000 -1.25053000 -5.71913438
H -0.93766000 -1.25053000 -5.71913438
H -0.93766000 1.25053000 -5.71913438
H 0.93766000 1.25053000 -5.71913438
C 0.00000000 -0.67241000 1.90626563
C 0.00000000 0.67241000 1.90626563
F 1.10887000 -1.39635000 1.90632563
F -1.10887000 -1.39635000 1.90632563
F -1.10887000 1.39635000 1.90632563
F 1.10887000 1.39635000 1.90632563
Symmetry C2v
END
BASIS spherical
* library def2-SVP
END
basis "cd basis" spherical
* library "Weigend Coulomb Fitting"
end
SCF
direct
End
DFT
XC xpbe96 cpbe96
Convergence Energy 1e-8
Vectors output etfet.movecs
END
TDDFT
# RPA
CIS
NROOTS 10
SINGLET
NOTRIPLET
CIVECS
GRAD
ROOT 1
END
TARGETSYM b2
SYMMETRY b2
END
TASK TDDFT GRADIENT
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