mirror of
https://github.com/pfloos/quack
synced 2024-08-24 21:21:46 +02:00
51 lines
1.1 KiB
Plaintext
51 lines
1.1 KiB
Plaintext
RHF energy
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-85.160473883160876
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RHF HOMO energy
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-0.501365804897693
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RHF LUMO energy
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0.203278954950938
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RHF dipole moment
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0.611349538338893
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RMP2 correlation energy
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-0.128988144318865
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CCD correlation energy
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-0.134831644514626
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DCD correlation energy
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-0.137864343293459
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CCSD correlation energy
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-0.135521483429938
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drCCD correlation energy
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-0.138552794834488
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rCCD correlation energy
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-0.184028508433731
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crCCD correlation energy
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0.116371767570026
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lCCD correlation energy
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-0.092561235738883
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pCCD correlation energy
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-0.033110922532151
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RCIS singlet excitation energy
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0.345631869593838
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RCIS triplet excitation energy
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0.310356023571962
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phRRPA correlation energy
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-0.138552809810619
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phRRPAx correlation energy
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-0.197284981858331
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crRRPA correlation energy
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-0.161690198064065
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ppRRPA correlation energy
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-0.092561239024299
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RG0F2 correlation energy
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-0.139599095383591
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RG0F2 HOMO energy
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-0.398113441401301
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RG0F2 LUMO energy
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0.189499108558074
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evRGF2 correlation energy
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-0.143423802624325
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evRGF2 HOMO energy
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-0.374883361361465
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evRGF2 LUMO energy
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0.188029526841018
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