diff --git a/assets/parameters.toml b/assets/parameters.toml index 3f3da68e..e528c8db 100644 --- a/assets/parameters.toml +++ b/assets/parameters.toml @@ -316,7 +316,7 @@ d3.bj = {a1=0.0000, s8=0.6490, a2=4.8162, doi="10.1039/c7cp04913g"} d3.zero = {rs6=4.0426, s8=2.7694, doi="10.1039/c7cp04913g"} [parameter.revtpss] -d3.bj = {a1=0.4326, s8=1.4023, a2=4.4723, doi="10.1039/c7cp04913g"} +d3.bj = {a1=0.4426, s8=1.4023, a2=4.4723, doi="10.1039/c7cp04913g"} d3.zero = {rs6=1.3491, s8=1.3666, doi="10.1039/c7cp04913g"} d3.op = {s6=1.0, s8=0.27632, a1=0.700, a2=2.500, bet=8.0, doi="10.1021/acs.jctc.7b00176"} @@ -325,7 +325,7 @@ d3.bj = {a1=0.0000, s8=1.2626, a2=5.6162, doi="10.1039/c7cp04913g"} d3.zero = {rs6=0.9320, s8=0.5662, doi="10.1039/c7cp04913g"} [parameter.b3p] -d3.bj = {a1=0.4601, s8=3.3211, a2=4.9858, doi="10.1039/c7cp04913g"} +d3.bj = {a1=0.4601, s8=3.3211, a2=4.9294, doi="10.1039/c7cp04913g"} d3.zero = {rs6=1.1897, s8=1.1961, doi="10.1039/c7cp04913g"} [parameter.b1p] @@ -352,6 +352,7 @@ d3.bj = {a1=0.0576, s8=1.0893, a2=5.5314, doi="10.1039/c7cp04913g"} d3.zero = {rs6=1.7231, s8=2.2917, doi="10.1039/c7cp04913g"} [parameter.mpwkcis1k] +d3.bj = {a1=0.0855, s8=1.2875, a2=5.8961, doi="10.1039/c7cp04913g"} d3.zero = {rs6=1.4853, s8=1.7553, doi="10.1039/c7cp04913g"} [parameter.pbeh1pbe] @@ -376,7 +377,7 @@ d3.zero = {rs6=3.7924, s8=1.6418, doi="10.1039/c7cp04913g"} d3.op = {s6=0.97388, s8=0.0, a1=0.150, a2=4.25, bet=6.0, doi="10.1021/acs.jctc.7b00176"} [parameter.b97_2] -d3.bj = {a1=0.0000, s8=0.9448, a2=5.9940, doi="10.1039/c7cp04913g"} +d3.bj = {a1=0.0000, s8=0.9448, a2=5.4603, doi="10.1039/c7cp04913g"} d3.zero = {rs6=1.7066, s8=1.6418, doi="10.1039/c7cp04913g"} [parameter.b98] diff --git a/src/dftd3/param.f90 b/src/dftd3/param.f90 index c89bd2cd..75642a7c 100644 --- a/src/dftd3/param.f90 +++ b/src/dftd3/param.f90 @@ -523,13 +523,13 @@ subroutine get_rational_damping(param, method, error, s9, citation) param = d3_param(a1=0.0000_wp, s8=0.6490_wp, a2=4.8162_wp) doi = doi_gmtkn55 case(p_revtpss_df) - param = d3_param(a1=0.4326_wp, s8=1.4023_wp, a2=4.4723_wp) + param = d3_param(a1=0.4426_wp, s8=1.4023_wp, a2=4.4723_wp) doi = doi_gmtkn55 case(p_tauhcth_df) param = d3_param(a1=0.0000_wp, s8=1.2626_wp, a2=5.6162_wp) doi = doi_gmtkn55 case(p_b3p_df) - param = d3_param(a1=0.4601_wp, s8=3.3211_wp, a2=4.9858_wp) + param = d3_param(a1=0.4601_wp, s8=3.3211_wp, a2=4.9294_wp) doi = doi_gmtkn55 case(p_b1p_df) param = d3_param(a1=0.4724_wp, s8=3.5681_wp, a2=4.9858_wp) @@ -546,6 +546,9 @@ subroutine get_rational_damping(param, method, error, s9, citation) case(p_mpw1kcis_df) param = d3_param(a1=0.0576_wp, s8=1.0893_wp, a2=5.5314_wp) doi = doi_gmtkn55 + case(p_mpwkcis1k_df) + param = d3_param(a1=0.0855_wp, s8=1.2875_wp, a2=5.8961_wp) + doi = doi_gmtkn55 case(p_pbeh1pbe_df) param = d3_param(a1=0.0000_wp, s8=1.4877_wp, a2=7.0385_wp) doi = doi_gmtkn55 @@ -562,7 +565,7 @@ subroutine get_rational_damping(param, method, error, s9, citation) param = d3_param(a1=0.0000_wp, s8=0.4814_wp, a2=6.2279_wp) doi = doi_gmtkn55 case(p_b97_2_df) - param = d3_param(a1=0.0000_wp, s8=0.9448_wp, a2=5.9940_wp) + param = d3_param(a1=0.0000_wp, s8=0.9448_wp, a2=5.4603_wp) doi = doi_gmtkn55 case(p_b98_df) param = d3_param(a1=0.0000_wp, s8=0.7086_wp, a2=6.0672_wp) diff --git a/test/unit/test_param.f90 b/test/unit/test_param.f90 index 9d446bd3..7f026622 100644 --- a/test/unit/test_param.f90 +++ b/test/unit/test_param.f90 @@ -124,7 +124,8 @@ subroutine test_d3bj_mb01(error) & "dsdmpwb95", "dsdhsepbe", "dsdhsepw91", "dsdhsep86", "dsdhselyp", "dsdtpss", & & "dsdtpsstpss", "dsdtpssb95", "dsdolyp", "dsdxlyp", "dsdxb95", "dsdb98", "dsdbmk", & & "dsdthcth", "dsdhcth407", "dodsvwn5", "dodblyp", "dodpbe", "dodpbep86", & - & "dodpbeb95", "dodhsep86", "dodpbehb95", "dsdpbep86_2011", "skala-1.0"] + & "dodpbeb95", "dodhsep86", "dodpbehb95", "dsdpbep86_2011", "skala-1.0", & + & "mpwkcis1k"] real(wp), parameter :: ref(*) = [& &-2.9551694676908012E-2_wp,-1.6638703086788331E-2_wp,-1.6725877716130381E-2_wp, & &-3.3014429592265318E-2_wp,-2.2051435219996540E-2_wp,-3.3481565825316001E-2_wp, & @@ -146,11 +147,11 @@ subroutine test_d3bj_mb01(error) &-2.2089903358298878E-2_wp,-4.1432013834768475E-3_wp,-6.6123761503017447E-3_wp, & &-5.4507719557227875E-3_wp,-5.8854885361595541E-2_wp,-2.1655168402602998E-2_wp, & &-4.8891114763583890E-2_wp,-3.2173513754592320E-2_wp,-8.1794582931313600E-2_wp, & - &-3.5666193218422140E-2_wp,-1.2744920440901275E-1_wp,-2.1920189735413476E-2_wp, & - &-8.9701534664655344E-2_wp,-2.0954340125808504E-2_wp,-2.0696460275344126E-2_wp, & + &-3.5666193218422140E-2_wp,-1.2744920440901275E-1_wp,-2.0878779644526745E-2_wp, & + &-8.9701534664655344E-2_wp,-2.1917075091994892E-2_wp,-2.0696460275344126E-2_wp, & &-4.5547718946122910E-2_wp,-2.7939171637344121E-2_wp,-6.2045224493951778E-2_wp, & &-2.9161162131212684E-2_wp,-3.8203961549843249E-2_wp,-3.6103963511026425E-2_wp, & - &-4.4759235392592758E-2_wp,-3.2738407689525253E-2_wp,-5.3991578412632545E-2_wp, & + &-4.4759235392592758E-2_wp,-3.2738407689525253E-2_wp,-8.6635467284479059E-2_wp, & &-4.3851712866357175E-2_wp,-2.3700538936935606E-2_wp,-2.8136697973180295E-2_wp, & &-2.4751360640335753E-2_wp,-2.3986533737266124E-2_wp,-5.6113880355570932E-2_wp, & &-2.6879433016433214E-3_wp,-4.7068039876219803E-5_wp,-2.2830467677890126E-2_wp, & @@ -179,7 +180,7 @@ subroutine test_d3bj_mb01(error) &-2.3395356334306699E-2_wp,-2.7235779991786224E-2_wp,-1.8637388512470085E-2_wp, & &-4.5692905041335857E-2_wp,-2.3906657015347409E-2_wp,-2.7313595202479946E-2_wp, & &-1.7359235198347055E-2_wp,-2.6175528735709948E-2_wp,-1.6381250116750040E-2_wp, & - &-1.3173453514111508E-2_wp,-3.3014429592265318E-2_wp] + &-1.3173453514111508E-2_wp,-3.3014429592265318E-2_wp,-4.2066538266174014E-2_wp] call get_structure(mol, "MB16-43", "01") do ii = 1, size(func)