mirror of
https://github.com/pfloos/quack
synced 2024-11-12 17:13:57 +01:00
75 lines
1.6 KiB
Plaintext
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
|