diff --git a/input/quantum_corrections/data.py b/input/quantum_corrections/data.py index 569b3adda7..a4e8a64ee2 100644 --- a/input/quantum_corrections/data.py +++ b/input/quantum_corrections/data.py @@ -73,20 +73,16 @@ 'F': -0.000614, 'Si': -0.000682, 'Cl': -0.001338, 'Br': -0.005597, 'B': -0.000046} # Atomic energies -# All model chemistries here should be lower-case because the user input is changed to lower-case atom_energies = { - # Note: If your model chemistry does not include spin orbit coupling, you should add the corrections - # to the energies here - 'wb97m-v/def2-tzvpd': { - 'H': -0.4941110259 + SOC['H'], - 'C': -37.8458797086 + SOC['C'], - 'N': -54.5915786724 + SOC['N'], - 'O': -75.0762279005 + SOC['O'], - 'S': -398.0789126541 + SOC['S'], - 'F': -99.7434924415 + SOC['F'], - 'Cl': -460.1100357269 + SOC['Cl'], - 'Br': -2573.9684615505 + SOC['Br'] + 'H': -0.49338216995809725, + 'C': -37.84772407774059, + 'N': -54.59351384873174, + 'O': -75.0774947462408, + 'F': -99.74200231175924, + 'S': -398.0820818202818, + 'Cl': -460.1117669506163, + 'Br': -2573.9713149056824 }, # cbs-qb3 and cbs-qb3-paraskevas have the same corrections