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mirror of https://github.com/pfloos/quack synced 2024-12-23 12:55:25 +01:00
QuAcK/tests/feather_bench.py
2024-08-30 20:15:39 +02:00

114 lines
4.2 KiB
Python

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