mirror of
https://github.com/pfloos/quack
synced 2024-09-27 12:00:58 +02:00
77 lines
2.6 KiB
Python
77 lines
2.6 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={
|
|
"6-31g": {
|
|
"RHF energy": -2.855160426884076,
|
|
"RHF HOMO energy": -0.914126628614305,
|
|
"RHF LUMO energy": 1.399859335225087,
|
|
"RHF dipole moment": 0.000000000000000,
|
|
"RMP2 correlation energy": -0.011200122910187,
|
|
"CCD correlation energy": -0.014985063408247,
|
|
"DCD correlation energy": -0.014985062907429,
|
|
"CCSD correlation energy": -0.015001711549550,
|
|
"drCCD correlation energy": -0.018845374502248,
|
|
"rCCD correlation energy": -0.016836324636164,
|
|
"crCCD correlation energy": 0.008524677369855,
|
|
"lCCD correlation energy": -0.008082420815100,
|
|
"pCCD correlation energy": -0.014985062519068,
|
|
"RCIS singlet excitation energy": 1.911193619935257,
|
|
"RCIS triplet excitation energy": 1.455852629402236,
|
|
"phRRPA correlation energy": -0.018845374129105,
|
|
"phRRPAx correlation energy": -0.015760565121283,
|
|
"crRRPA correlation energy": -0.008868581132405,
|
|
"ppRRPA correlation energy": -0.008082420815100,
|
|
"RG0F2 correlation energy": -0.011438430540374,
|
|
"RG0F2 HOMO energy": -0.882696116247871,
|
|
"RG0F2 LUMO energy": 1.383080391811630,
|
|
"evRGF2 correlation energy": -0.011448483158486,
|
|
"evRGF2 HOMO energy": -0.881327878713477,
|
|
"evRGF2 LUMO energy": 1.382458968133448,
|
|
"RG0W0 correlation energy": -0.019314094399756,
|
|
"RG0W0 HOMO energy": -0.870533880190454,
|
|
"RG0W0 LUMO energy": 1.377171287010956,
|
|
"evRGW correlation energy": -0.019335511771724,
|
|
"evRGW HOMO energy": -0.868460640957913,
|
|
"evRGW LUMO energy": 1.376287581471769,
|
|
"RG0T0pp correlation energy": -0.008082420815100,
|
|
"RG0T0pp HOMO energy": -0.914126628614305,
|
|
"RG0T0pp LUMO energy": 1.399859335225087,
|
|
"evRGTpp correlation energy": -0.008082420815100,
|
|
"evRGTpp HOMO energy": -0.914126628614305,
|
|
"evRGTpp LUMO energy": 1.399859335225087
|
|
}
|
|
}
|
|
)
|
|
|
|
# ---
|
|
|
|
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={
|
|
"cc-pvdz": {
|
|
}
|
|
)
|
|
|
|
# ---
|
|
|
|
SwiftSet = [He, H2O]
|
|
|
|
|
|
|
|
|
|
|