Hi,
I'm running a singlet TDDFT calculation with LCwPBE functional
I found a message error
' tddft_diagon: negative excitation energy 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
This type of error is most commonly associated with calculations not reaching convergence criteria'
I'm using this setting in my input
cosmo
solvent methanol
end
driver
maxiter 600
end
dft
xc xwpbe 1.00 cpbe96 1.0 hfexch 1.00
cam 0.3 cam_alpha 0.00 cam_beta 1.00
iterations 100
direct
convergence energy 1d-8
grid fine
maxiter 600
convergence damp 20 lshift .6
end
tddft
rpa
nroots 3
singlet
maxiter 600
print high
end
task tddft energy
How can I fix it?
regards
Marcel
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