reference
Experimental HOMO (JCTC 13 635 2017)
CCSD(T) HOMO CFOUR
G0W0@PBE HOMO TMv6.0 def2-QZVP
G0W0@PBE HOMO TMv6.0 def2-QZVP noRI
G0W0@PBE HOMO TMv7.0 def2-TZVP RIK
G0W0@PBE HOMO TMv7.0 def2-QZVP RIK
G0W0@PBE HOMO TMv7.0 EXTRA RIK
G0W0@PBE HOMO Mv2.A def2-QZVP cc-pVQZ-RI
G0W0@PBE HOMO Mv2.A def2-QZVP cc-pVQZ-RI (first)
G0W0@PBE HOMO Mv2.A def2-QZVP x2c-coulomb-fitting
G0W0@PBE HOMO Mv2.A def2-TZVPP cc-pVQZ-RI
G0W0@PBE HOMO Mv2.B def2-QZVP autoRI first peak
G0W0@PBE HOMO AIMS def2-QZVP 2p
G0W0@PBE HOMO AIMS def2-QZVP pade
G0W0@PBE HOMO AIMS def2-TZVPP
G0W0@PBE HOMO AIMS EXTRA pade
G0W0@PBE HOMO BGWv1.1 HLPP
G0W0@PBE HOMO BGWv1.1 FF
G0W0@PBE HOMO VASPv5.3 PAW lin
G0W0@PBE HOMO VASPv5.3 PAW sol
G0W0@PBE HOMO WESTv2.0 lin
G0W0@PBE HOMO WESTv2.0 lin extra
G0W0@PBE HOMO WESTv2.0 sol
G0W0@PBE HOMO WESTv2.0 sol extra
G0W0@PBE HOMO CP2K N3 sol
G0W0@PBE HOMO CP2K N4 sol
G0W0@PBE0 HOMO Mv2.A def2-TZVPP cc-pVQZ-RI
G0W0@PBE0 HOMO Mv2.A def2-QZVP x2c-coulomb-fitting
G0W0@PBE0 HOMO Mv2.A def2-TZVPP cc-pVQZ-RI
G0W0@PBE0 HOMO Mv2.B def2-QZVP autoRI first peak
G0W0@PBE0 HOMO WESTv2.0 lin
G0W0@PBE0 HOMO WESTv2.0 sol
G0W0@BH-LYP HOMO TMv7.0 def2-TZVPP RIK
G0W0@HF HOMO AIMS def2-TZVPP
scGW0@PBE HOMO AIMS def2-TZVPP sol
scGW0@HF HOMO AIMS def2-TZVPP sol
qsGW HOMO TMv6.0 sol
scGW HOMO AIMS sol
KI HOMO QE NCPP
KIPZ HOMO QE NCPP
PERT KIPZ HOMO QE NCPP
dSCF HOMO NWChem QZVPP
HF HOMO NWChem QZVPP
LCwPWB HOMO NWChem QZVPP
PBE0 HOMO NWChem QZVPP
LDA1/2 HOMO Exciting LAPW
LDA HOMO Exciting LAPW
orbital
HOMO
LUMO
code
calc type
basis
basis name
basis size
method
qpe
mean
mean abs
all
def2-QZVP
def2-TZVPP
PAW
NCPP
all
extrapolated
all
solved
linearized