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qchem_dump.yml
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qchem_dump.yml
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formaldehyde_ccpvdz_pe_adc1:
basis: ccpvdz
excitation_energy: [0.1800980294204066, 0.38167802229428666, 0.39181701336946456,
0.39807167455706105, 0.4378720727875662]
geometry: "C 2.0092420208996 3.8300915804899 0.8199294419789\n O 2.1078857690998\
\ 2.0406638776593 2.1812021228452\n H 2.0682421748693 5.7438044586615 1.5798996515014\n\
\ H 1.8588483602149 3.6361694243085 -1.2192956060942"
method: adc1
molecule: formaldehyde
oscillator_strength: [1.0e-06, 0.00087, 0.135043, 0.211379, 5.0e-05]
pe: true
pe_ptlr_correction: [-2.6349264218772784e-05, -5.692470052284386e-05, -0.0009539021636355443,
-0.00040218458523047333, -2.5724525736598258e-05]
pe_ptss_correction: [-0.0009587898235254978, -0.00112871869067697, -0.0008855851731436355,
-0.0022412676794623635, -0.0001386551937202646]
formaldehyde_ccpvdz_pe_adc2:
basis: ccpvdz
excitation_energy: [0.15963251547743104, 0.3125861355885466, 0.36222631191059046,
0.37972031238708653, 0.4118959244399415]
geometry: "C 2.0092420208996 3.8300915804899 0.8199294419789\n O 2.1078857690998\
\ 2.0406638776593 2.1812021228452\n H 2.0682421748693 5.7438044586615 1.5798996515014\n\
\ H 1.8588483602149 3.6361694243085 -1.2192956060942"
method: adc2
molecule: formaldehyde
oscillator_strength: [2.0e-06, 0.107304, 0.002257, 0.000664, 0.534128]
pe: true
pe_ptlr_correction: [-2.9325959339722013e-05, -0.0002702545175242051, -9.683446473705203e-05,
-0.0001339512804427152, -0.00270463988662346]
pe_ptss_correction: [-0.0005980584740534286, -0.00275711791912612, -0.0008560754671915091,
-0.0017443433408762471, -0.0005800145567153289]
formaldehyde_ccpvdz_pe_adc3:
basis: ccpvdz
excitation_energy: [0.1567871256857059, 0.3527125738081018, 0.3608355338013025,
0.36702808863390635, 0.3877764988613395]
geometry: "C 2.0092420208996 3.8300915804899 0.8199294419789\n O 2.1078857690998\
\ 2.0406638776593 2.1812021228452\n H 2.0682421748693 5.7438044586615 1.5798996515014\n\
\ H 1.8588483602149 3.6361694243085 -1.2192956060942"
method: adc3
molecule: formaldehyde
oscillator_strength: [1.0e-06, 0.150158, 0.0032, 0.074609, 0.000434]
pe: true
pe_ptlr_correction: [-2.8480724922662356e-05, -0.0003727483779233087, -6.489930350118931e-05,
-0.0005017752491535895, -2.215984145595536e-05]
pe_ptss_correction: [-0.0004144956082615597, -0.0019121407473238294, -0.0004988353033551211,
-0.0003122222437973411, -0.00017974093625386012]
formaldehyde_sto3g_pe_adc1:
basis: sto3g
excitation_energy: [0.16679631815388138, 0.3629752998520727, 0.4713883368738452,
0.5076188324199151, 0.700278331504115]
geometry: "C 2.0092420208996 3.8300915804899 0.8199294419789\n O 2.1078857690998\
\ 2.0406638776593 2.1812021228452\n H 2.0682421748693 5.7438044586615 1.5798996515014\n\
\ H 1.8588483602149 3.6361694243085 -1.2192956060942"
method: adc1
molecule: formaldehyde
oscillator_strength: [1.0e-06, 0.010076, 0.186341, 1.9e-05, 0.29191]
pe: true
pe_ptlr_correction: [-1.6867939018712284e-05, -9.106482110755784e-05, -0.0007921683953973029,
-1.0877799454332977e-05, -0.0003111197641229155]
pe_ptss_correction: [-0.0007230796691332961, -0.0006531824577747107, -0.00010921898641310003,
-0.0005916640919417599, -0.0018921123665717634]
formaldehyde_sto3g_pe_adc2:
basis: sto3g
excitation_energy: [0.17338029002022884, 0.3816367895544632, 0.5109284396532184,
0.5189558514079688, 0.5672877151003718]
geometry: "C 2.0092420208996 3.8300915804899 0.8199294419789\n O 2.1078857690998\
\ 2.0406638776593 2.1812021228452\n H 2.0682421748693 5.7438044586615 1.5798996515014\n\
\ H 1.8588483602149 3.6361694243085 -1.2192956060942"
method: adc2
molecule: formaldehyde
oscillator_strength: [1.0e-06, 0.014763, 0.112632, 0.000131, 0.194856]
pe: true
pe_ptlr_correction: [-1.6867939018712284e-05, -0.00011623810700694327, -0.0004613877437471302,
-1.0363308939601014e-05, -0.00024724944165119007]
pe_ptss_correction: [-0.0002730842153552309, -0.00037171939689384484, -4.799461515999618e-05,
-0.0002694827817521072, -0.0017505172270530307]
formaldehyde_sto3g_pe_adc3:
basis: sto3g
excitation_energy: [0.15056182720677158, 0.3710591585661538, 0.4355079153737278,
0.4469666113685157, 0.4969432644871943]
geometry: "C 2.0092420208996 3.8300915804899 0.8199294419789\n O 2.1078857690998\
\ 2.0406638776593 2.1812021228452\n H 2.0682421748693 5.7438044586615 1.5798996515014\n\
\ H 1.8588483602149 3.6361694243085 -1.2192956060942"
method: adc3
molecule: formaldehyde
oscillator_strength: [1.0e-06, 0.014232, 0.005899, 1.3e-05, 0.130478]
pe: true
pe_ptlr_correction: [-1.613295256909519e-05, -0.00011594411242709643, -3.061218562655193e-05,
-8.268597558192297e-06, -0.0005279040174374771]
pe_ptss_correction: [-0.00013505376011714086, -0.00017312605820730628, -0.0005722971989943495,
-7.313115173690076e-05, -0.00012597667746436976]