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Triplet CDSpectrum calculations failing - calc_type-l3d logic wrong #796

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edoapra opened this issue Jun 15, 2023 · 0 comments
Closed

Triplet CDSpectrum calculations failing - calc_type-l3d logic wrong #796

edoapra opened this issue Jun 15, 2023 · 0 comments
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@edoapra
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edoapra commented Jun 15, 2023

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

Reported in the forum
https://groups.google.com/g/nwchem-forum/c/_6niJuNmBYY

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