ORCA中设置双杂化泛函DSD-BLYP-D3和DSD-PBEP86的输入文件

jiangning198511

ORCA的输入文件库中给出了双杂化泛函DSD-BLYP-D3和DSD-PBEP86的输入文件例子(https://sites.google.com/site/or ... t/double-hybrid-dft),由于网络的原因，这个网址不一定能登陆，所以把它贴到这里，希望对大家有帮助。

DSD-BLYP-D3 (Kozuch et al 2010) is a spin-component-scaled double hybrid functional from Martin group. One of two best performers in Grimme’s GMTKN30 benchmark study. 70 % Hartree-Fock exchange. Input below uses the RI-MP2 and RIJK approximations and with scaled DFT-D3 dispersion correction according to Grimme (original functional used the older D2 dispersion correction).
!RIJK D3BJ B3LYP def2-TZVP def2-TZVP/C def2-TZVP/JK TIGHTSCF Grid5 FINALGrid7
%method
FrozenCore FC_ELECTRONS
D3S6 0.5
D3A1 0.0
D3S8 0.2130
D3A2 6.0519
ScalHFX = 0.70
ScalDFX = 0.30
ScalGGAC = 0.56
ScalLDAC = 0.56
ScalMP2C = 1.0
end
%mp2
RI on
DoSCS true
Ps 0.46
Pt 0.40
MaxCore 1000
end


DSD-PBEP86 is an improved version of the Martin group’s spin-component-scaled double-hybrid functional recipe. First version from 2011 (Kozuch and Martin), later modified in 2013 (Kozuch, Martin 2013). PBE exchange (instead of Becke) and P86 correlation (instead of LYP) and reparameterization. 70 % Hartree-Fock exchange.
Most recent parameterization found here (Kozuch, Martin 2013). SI shows the ORCA inputfile format which is reproduced below (minor modifications below due to updated D3 keywords). Input below also uses the RI-MP2 approximation and RIJK approximation.
!B2PLYP D3BJ  RIJK def2-TZVP def2-TZVP/C def2-TZVP/JK   TIGHTSCF Grid4 FinalGrid6
%method
FrozenCore FC_ELECTRONS
Exchange x_PBE
Correlation c_P86
LDAOpt C_VWN5
ScalHFX 0.69
ScalDFX 0.31
ScalGGAC 0.44
ScalLDAC 0.44
ScalMP2C 1.00
end
%method
D3S6 0.48
D3A1 0.0
D3S8 0.0
D3A2 5.6
end
%mp2
RI on
DoSCS True
Ps 0.52
Pt 0.22
end