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Caffeine
Buckyball
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ElemCo.jl Input
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Method:
HF
MP2
DCSD
CCSD(T)
CCSDT
DC-CCSDT
DF
AO Basis Set:
cc-pVDZ
cc-pVTZ
aug-cc-pVDZ
aug-cc-pVTZ
JKfit Basis:
Auto (Based on AO)
cc-pVDZ-jkfit
cc-pVTZ-jkfit
cc-pVQZ-jkfit
cc-pV5Z-jkfit
def2-universal-jkfit
MPfit Basis:
Auto (Based on AO)
cc-pVDZ-mpfit
cc-pVTZ-mpfit
cc-pVQZ-mpfit
aug-cc-pVDZ-mpfit
aug-cc-pVTZ-mpfit
aug-cc-pVQZ-mpfit
Charge:
Multiplicity:
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