mirror of
https://github.com/pfloos/quack
synced 2024-09-27 20:11:05 +02:00
94 lines
3.1 KiB
Python
94 lines
3.1 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": -2.855160426884076,
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"RHF HOMO energy": -0.914126628614305,
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"RHF LUMO energy": 1.399859335225087,
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"RHF dipole moment": 0.000000000000000,
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"RMP2 correlation energy": -0.011200122910187,
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"CCD correlation energy": -0.014985063408247,
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"DCD correlation energy": -0.014985062907429,
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"CCSD correlation energy": -0.015001711549550,
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"drCCD correlation energy": -0.018845374502248,
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"rCCD correlation energy": -0.016836324636164,
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"crCCD correlation energy": 0.008524677369855,
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"lCCD correlation energy": -0.008082420815100,
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"pCCD correlation energy": -0.014985062519068,
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"RCIS singlet excitation energy": 1.911193619935257,
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"RCIS triplet excitation energy": 1.455852629402236,
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"phRRPA correlation energy": -0.018845374129105,
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"phRRPAx correlation energy": -0.015760565121283,
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"crRRPA correlation energy": -0.008868581132405,
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"ppRRPA correlation energy": -0.008082420815100,
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"RG0F2 correlation energy": -0.011438430540374,
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"RG0F2 HOMO energy": -0.882696116247871,
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"RG0F2 LUMO energy": 1.383080391811630,
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"evRGF2 correlation energy": -0.011448483158486,
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"evRGF2 HOMO energy": -0.881327878713477,
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"evRGF2 LUMO energy": 1.382458968133448,
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"RG0W0 correlation energy": -0.019314094399756,
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"RG0W0 HOMO energy": -0.870533880190454,
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"RG0W0 LUMO energy": 1.377171287010956,
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"evRGW correlation energy": -0.019335511771724,
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"evRGW HOMO energy": -0.868460640957913,
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"evRGW LUMO energy": 1.376287581471769,
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"RG0T0pp correlation energy": -0.008082420815100,
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"RG0T0pp HOMO energy": -0.914126628614305,
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"RG0T0pp LUMO energy": 1.399859335225087,
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"evRGTpp correlation energy": -0.008082420815100,
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"evRGTpp HOMO energy": -0.914126628614305,
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"evRGTpp LUMO energy": 1.399859335225087
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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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"properties_rohf":{
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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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# "cc-pvdz": {
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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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