You signed in with another tab or window. Reload to refresh your session.You signed out in another tab or window. Reload to refresh your session.You switched accounts on another tab or window. Reload to refresh your session.Dismiss alert
Describe the bug
When computing CDSpectrum with GIAO Davidson iterations for the triplet excited states with the error "fxc: calc_type-l3d logic wrong 0"
Reproducer input
geometry
C -1.0434290 0.6153280 -0.0615190
C 0.1515990 -0.0360920 0.4888630
H 0.1531120 -0.2526560 1.5570100
O -0.8257760 -0.7892730 -0.2415100
H -0.9522010 1.2186250 -0.9624750
H -1.8701630 0.8793260 0.5941530
C 1.5090730 0.0997910 -0.1483000
H 2.0832840 0.9000390 0.3286960
H 1.4131530 0.3248980 -1.2127570
H 2.0755690 -0.8302050 -0.0468100
end
basis
* library sto-3g
end
tddft
rpa
nroots 1
cdspectrum
giao
end
task tddft energy
Describe the bug
When computing CDSpectrum with GIAO Davidson iterations for the triplet excited states with the error "
fxc: calc_type-l3d logic wrong 0
"Reproducer input
Reported in the forum
https://groups.google.com/g/nwchem-forum/c/_6niJuNmBYY
The text was updated successfully, but these errors were encountered: