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mirror of https://github.com/pfloos/quack synced 2024-12-23 04:43:42 +01:00
QuAcK/test/Rtest_ref.dat
2023-11-13 18:43:43 +01:00

75 lines
1.6 KiB
Plaintext

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