mirror of
https://github.com/pfloos/quack
synced 2024-12-23 12:55:25 +01:00
114 lines
4.2 KiB
Python
114 lines
4.2 KiB
Python
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from molecule import Molecule
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He = Molecule(
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name="He",
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multiplicity=1,
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geometry=[
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{"element": "He", "x": 0.0, "y": 0.0, "z": 0.0}
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],
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properties={
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"properties_rhf":{
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"6-31g": {
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"RHF energy": -2.855160426154444,
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"RHF HOMO energy": -0.914126628640145,
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"RHF LUMO energy": 1.399859335255765,
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"RHF dipole moment": 0.0,
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"MP2 correlation energy": -0.011200122909934,
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"CCD correlation energy": -0.014985063116,
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"CCSD correlation energy": -0.015001711549092,
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"drCCD correlation energy": -0.01884537385338,
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"rCCD correlation energy": -0.016836322809386,
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"crCCD correlation energy": 0.008524676641474,
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"lCCD correlation energy": -0.00808242082105,
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"CIS singlet excitation energy": 1.911193619991987,
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"CIS triplet excitation energy": 1.455852629458543,
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"phRPA correlation energy": -0.018845374128748,
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"phRPAx correlation energy": -0.015760565120758,
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"crRPA correlation energy": -0.008868581132249,
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"ppRPA correlation energy": -0.008082420814972,
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"G0F2 correlation energy": -0.011438430540104,
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"G0F2 HOMO energy": -0.882696116274599,
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"G0F2 LUMO energy": 1.383080391842522,
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"G0W0 correlation energy": -0.019314094399372,
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"G0W0 HOMO energy": -0.87053388021722,
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"G0W0 LUMO energy": 1.377171287041735,
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"evGW correlation energy": -0.019335511771337,
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"evGW HOMO energy": -0.868460640984803,
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"evGW LUMO energy": 1.376287581502582,
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"G0T0pp correlation energy": -0.008161908540634,
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"G0T0pp HOMO energy": -0.898869172597701,
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"G0T0pp LUMO energy": 1.383928087417952,
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}
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},
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"properties_uhf":{
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"6-31g": {
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}
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},
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"properties_ghf":{
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"6-31g": {
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}
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},
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}
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)
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# ---
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H2O = Molecule(
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name="H2O",
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multiplicity=1,
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geometry=[
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{"element": "O", "x": 0.0000, "y": 0.0000, "z": 0.0000},
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{"element": "H", "x": 0.7571, "y": 0.0000, "z": 0.5861},
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{"element": "H", "x": -0.7571, "y": 0.0000, "z": 0.5861}
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],
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properties={
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"properties_rhf":{
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"cc-pvdz": {
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"RHF energy": -85.21935817501823,
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"RHF HOMO energy": -0.493132793449897,
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"RHF LUMO energy": 0.185534869842355,
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"RHF dipole moment": 0.233813698748474,
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"MP2 correlation energy": -0.203978216774657,
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"CCD correlation energy": -0.212571260121257,
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"CCSD correlation energy": -0.213302190845899,
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"drCCD correlation energy": -0.231281853419338,
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"rCCD correlation energy": -0.277238348710547,
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"crCCD correlation energy": 0.18014617422324,
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"lCCD correlation energy": -0.15128653432796,
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"CIS singlet excitation energy": 0.338828950934568,
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"CIS triplet excitation energy": 0.304873339484139,
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"phRPA correlation energy": -0.231281866582435,
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"phRPAx correlation energy": -0.310796738307943,
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"crRPA correlation energy": -0.246289801609294,
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"ppRPA correlation energy": -0.151286536255888,
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"G0F2 correlation energy": -0.217807591229668,
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"G0F2 HOMO energy": -0.404541451101377,
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"G0F2 LUMO energy": 0.16650398400197,
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"G0W0 correlation energy": -0.23853664665404,
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"G0W0 HOMO energy": -0.446828623007469,
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"G0W0 LUMO energy": 0.173026609033024,
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"evGW correlation energy": -0.239414217281308,
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"evGW HOMO energy": -0.443076613314424,
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"evGW LUMO energy": 0.172691758111392,
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"G0T0pp correlation energy": -0.156214864467344,
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"G0T0pp HOMO energy": -0.452117482732615,
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"G0T0pp LUMO energy": 0.16679206983464,
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}
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}
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}
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)
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# ---
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FeatherBench = [
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He,
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H2O
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]
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