diff --git a/src/tcutility/data/available_functionals.json b/src/tcutility/data/available_functionals.json index 2162c00c..0acb8379 100644 --- a/src/tcutility/data/available_functionals.json +++ b/src/tcutility/data/available_functionals.json @@ -3718,29 +3718,6 @@ } } -{ - "category": "DoubleHybrid", - "name": "mPW2PLYP-D3(BJ)", - "name_latex": "mPW2PLYP-D3(BJ)", - "name_html": "mPW2PLYP-D3(BJ)", - "path_safe_name": "mPW2PLYP-D3BJ", - "disp_params": "GRIMME3 BJDAMP PAR1=0.400 PAR2=03065 PAR3=0.9147 PAR4=5.057", - "use_libxc": false, - "includes_disp": false, - "available_in_adf": true, - "available_in_band": false, - "available_in_orca": false, - "name_no_disp": "mPW2PLYP", - "dispersion": "D3(BJ)", - "dispersion_name": "GRIMME3 BJDAMP", - "adf_settings": { - "XC": { - "Dispersion": "GRIMME3 BJDAMP PAR1=0.400 PAR2=03065 PAR3=0.9147 PAR4=5.057", - "DoubleHybrid": "mPW2PLYP" - } - } -} - { "category": "DoubleHybrid", "name": "mPW2NCPLYP-D3(BJ)", @@ -4046,6 +4023,7 @@ "name_latex": "PBE0-2-D4", "name_html": "PBE0-2-D4", "path_safe_name": "PBE0-2-D4", + "disp_params": "GRIMME4 s6=0.500 s8=0.6430 a1=0.7654 a2=5.7858", "use_libxc": false, "includes_disp": false, "available_in_adf": true, @@ -4054,10 +4032,9 @@ "name_no_disp": "PBE0-2", "dispersion": "D4", "dispersion_name": "GRIMME4", - "disp_params": {}, "adf_settings": { "XC": { - "Dispersion": "GRIMME4", + "Dispersion": "GRIMME4 s6=0.500 s8=0.6430 a1=0.7654 a2=5.7858", "DoubleHybrid": "PBE0-2" } }