mirror of
https://github.com/pfloos/quack
synced 2024-11-19 04:22:39 +01:00
75 lines
1.6 KiB
Plaintext
75 lines
1.6 KiB
Plaintext
RHF energy
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-2.855160426884076
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RHF HOMO energy
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-0.914126628614305
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RHF LUMO energy
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1.399859335225087
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RHF dipole moment
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0.000000000000000
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RMP2 correlation energy
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-0.011200122910187
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CCD correlation energy
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-0.014985063408247
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DCD correlation energy
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-0.014985062907429
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CCSD correlation energy
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-0.015001711549550
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drCCD correlation energy
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-0.018845374502248
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rCCD correlation energy
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-0.016836324636164
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crCCD correlation energy
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0.008524677369855
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lCCD correlation energy
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-0.008082420815100
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pCCD correlation energy
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-0.014985062519068
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RCIS singlet excitation energy
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1.911193619935257
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RCIS triplet excitation energy
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1.455852629402236
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phRRPA correlation energy
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-0.018845374129105
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phRRPAx correlation energy
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-0.015760565121283
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crRRPA correlation energy
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-0.008868581132405
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ppRRPA correlation energy
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-0.008082420815100
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RG0F2 correlation energy
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-0.011438430540374
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RG0F2 HOMO energy
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-0.882696116247871
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RG0F2 LUMO energy
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1.383080391811630
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evRGF2 correlation energy
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-0.011448483158486
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evRGF2 HOMO energy
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-0.881327878713477
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evRGF2 LUMO energy
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1.382458968133448
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RG0W0 correlation energy
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-0.019314094399756
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RG0W0 HOMO energy
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-0.870533880190454
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RG0W0 LUMO energy
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1.377171287010956
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evRGW correlation energy
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-0.019335511771724
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evRGW HOMO energy
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-0.868460640957913
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evRGW LUMO energy
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1.376287581471769
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RG0T0pp correlation energy
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-0.008082420815100
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RG0T0pp HOMO energy
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-0.914126628614305
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RG0T0pp LUMO energy
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1.399859335225087
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evRGTpp correlation energy
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-0.008082420815100
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evRGTpp HOMO energy
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-0.914126628614305
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evRGTpp LUMO energy
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1.399859335225087
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