revDSD-PBEP86-D4

revDSD-PBEP86-D4/2021
(For parameters, see Table S2 in the supporting information of https://doi.org/10.1021/acs.jpca.1c01294)

ORCA 5

!PAL8
%MaxCore 2500

! RKS D4 def2-QZVPP def2-QZVPP/c def2/j TIGHTSCF DEFGRID3 NoPOP rijcosx

*xyz 0 1
C 0.000000000000 0.000000000000 0.000000000000
O 0.000000000000 0.000000000000 1.131400000000
*

%method
Exchange X_PBE
Correlation C_P86
ScalHFX 0.69
ScalDFX 0.31
ScalGGAC 0.4224
ScalLDAC 0.4224
LDAOpt C_VWN5
ScalMP2C 1.0
D4S6 0.5917
D4S8 0.0000
D4A1 0.3710
D4A2 4.2014
D4S9 1.0000
end

%mp2
DoSCS true
PS 0.5935
PT 0.0566
end

revDSD-PBEP86-D4/2019 or the original revDSD-PBEP86-D4 **
(For parameters, see Table 4 at https://doi.org/10.1021/acs.jpca.9b03157)

(**)cATM/s9 = s6 in this version for technical reasons.

ORCA 5

!PAL8
%MaxCore 2500

! RKS D4 def2-QZVPP def2-QZVPP/c def2/j TIGHTSCF DEFGRID3 NoPOP rijcosx

*xyz 0 1
C 0.000000000000 0.000000000000 0.000000000000
O 0.000000000000 0.000000000000 1.131400000000
*

%method
Exchange X_PBE
Correlation C_P86
ScalHFX 0.69
ScalDFX 0.31
ScalGGAC 0.4210
ScalLDAC 0.4210
LDAOpt C_VWN5
ScalMP2C 1.0
D4S6 0.5132
D4S8 0.0000
D4A1 0.4400
D4A2 3.6000
D4S9 0.5132
end

%mp2
DoSCS true
PS 0.5922
PT 0.0636
end

For further details, contact us.