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xdm.param.fhiaims
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# XDMrv4 Reparameterization
# Fit with: FHIaims_240507_Stable
# Kyle Bryenton - 2024-09-04
# Supplemented with Tier2_Aug2 for Standard Functionals on 2024-09-12
--- STANDARD FUNCTIONALS ---
# defaults_2020_intermediate
Functional a1 a2(ang) MAPD nset
B3LYP 0.41200267 2.16840505 6.310 49
B86bPBE 0.55504137 1.93562073 11.857 49
B86bPBE-25x 0.15642711 3.28607456 8.301 49
B86bPBE-50x 0.00000000 4.02335769 8.712 49
HSE 0.03205152 3.95369969 11.168 49
LC-wPBEh-00x 0.30831703 2.75416425 7.941 49
LC-wPBEh-20x 0.05704915 3.65583391 7.175 49
PBE0 0.02430499 3.94475025 10.180 49
PBE 0.28561331 3.05261546 15.709 49
PBE-50x 0.00000000 4.23629468 9.108 49
# defaults_2020_lightdense
Functional a1 a2(ang) MAPD nset
B3LYP 0.57772903 1.72320909 8.171 49
B86bPBE 0.68927872 1.58150609 14.885 49
B86bPBE-25x 0.46111159 2.41732167 9.961 49
B86bPBE-50x 0.05209135 3.94237695 8.724 49
HSE 0.16174541 3.60628507 13.547 49
LC-wPBEh-00x 0.41236294 2.46572428 10.342 49
LC-wPBEh-20x 0.38151700 2.69511130 8.146 49
PBE0 0.18172740 3.51630696 12.460 49
PBE 0.32797251 2.96849281 18.801 49
PBE-50x 0.00000000 4.31406507 9.884 49
# defaults_2020_light
Functional a1 a2(ang) MAPD nset
B3LYP 0.49222079 1.95766099 7.047 49
B86bPBE 0.57715245 1.90270350 13.612 49
B86bPBE-25x 0.23295102 3.07716487 8.575 49
B86bPBE-50x 0.00000000 4.04709611 7.881 49
HSE 0.00000000 4.06610323 12.002 49
LC-wPBEh-00x 0.31165117 2.75335380 9.313 49
LC-wPBEh-20x 0.20838759 3.20195281 7.233 49
PBE0 0.00000000 4.03558047 10.896 49
PBE 0.20858848 3.31125220 17.599 49
PBE-50x 0.00000000 4.25241167 8.900 49
# defaults_2020_tight
Functional a1 a2(ang) MAPD nset
B3LYP 0.67906999 1.23940642 6.374 49
B86bPBE 0.90036995 0.78080929 10.961 49
B86bPBE-25x 0.72837509 1.37810397 8.370 49
B86bPBE-50x 0.59079195 1.90473303 8.338 49
HSE 0.45231301 2.48093362 11.166 49
LC-wPBEh-00x 0.73583390 1.30880942 6.928 49
LC-wPBEh-20x 0.68226929 1.53527634 5.918 49
PBE0 0.47131379 2.38547790 10.273 49
PBE 0.51240008 2.25881022 14.004 49
PBE-50x 0.42329997 2.57112861 9.512 49
# defaults_next_lightdenser
Functional a1 a2(ang) MAPD nset
B3LYP 0.58160623 1.70595295 8.196 49
B86bPBE 0.68810117 1.57898125 14.914 49
B86bPBE-25x 0.45447758 2.43090048 9.901 49
B86bPBE-50x 0.03295903 3.99289198 8.698 49
HSE 0.15795464 3.61007413 13.534 49
LC-wPBEh-00x 0.40435546 2.48403851 10.353 49
LC-wPBEh-20x 0.36988840 2.72445523 8.107 49
PBE0 0.17745951 3.52173471 12.447 49
PBE 0.32748172 2.96279549 18.859 49
PBE-50x 0.00000000 4.30524700 9.863 49
# l_hartree_lightdense8e
Functional a1 a2(ang) MAPD nset
B3LYP 0.58160706 1.70595048 8.196 49
B86bPBE 0.68810117 1.57898125 14.914 49
B86bPBE-25x 0.45447702 2.43090219 9.901 49
B86bPBE-50x 0.03295792 3.99289487 8.698 49
HSE 0.15794366 3.61010785 13.534 49
LC-wPBEh-00x 0.40435531 2.48403898 10.353 49
LC-wPBEh-20x 0.36988841 2.72445519 8.107 49
PBE0 0.17745904 3.52173614 12.447 49
PBE 0.32748172 2.96279549 18.859 49
PBE-50x 0.00000000 4.30524701 9.863 49
# non-standard_tier2_aug2
Functional a1 a2(ang) MAPD nset
B86bPBE 0.86625147 0.84109892 10.695 49
LC-wPBEh-00x 0.73869145 1.29746461 6.823 49
LC-wPBEh-20x 0.71609855 1.42505908 6.065 49
PBE 0.47344720 2.35361853 13.651 49
--- B86bPBE0 ---
# defaults_2020_intermediate
Functional a1 a2(ang) MAPD nset
B86bPBE0-0.00 0.55504136 1.93562079 11.857 49
B86bPBE0-0.05 0.49618211 2.13479642 10.716 49
B86bPBE0-0.10 0.42810413 2.36564388 9.860 49
B86bPBE0-0.15 0.35001983 2.63061180 9.280 49
B86bPBE0-0.20 0.26031314 2.93475288 8.764 49
B86bPBE0-0.25 0.15656158 3.28565639 8.301 49
B86bPBE0-0.30 0.03514466 3.69469914 8.022 49
B86bPBE0-0.35 0.00000000 3.84608048 7.916 49
B86bPBE0-0.40 0.00000000 3.89722387 8.018 49
B86bPBE0-0.45 0.00000000 3.95599975 8.359 49
B86bPBE0-0.50 0.00000000 4.02338459 8.711 49
B86bPBE0-0.60 0.00000000 4.18904418 9.892 49
B86bPBE0-0.70 0.00000000 4.40946895 11.609 49
B86bPBE0-0.80 0.00000000 4.71470819 13.769 49
B86bPBE0-0.90 0.00000000 5.17946895 16.202 49
B86bPBE0-1.00 0.00000000 6.09345326 18.646 49
# defaults_2020_lightdense
Functional a1 a2(ang) MAPD nset
B86bPBE0-0.00 0.68927872 1.58150609 14.885 49
B86bPBE0-0.05 0.65379821 1.70932985 13.454 49
B86bPBE0-0.10 0.61303338 1.85724505 12.133 49
B86bPBE0-0.15 0.56728620 2.02449988 11.162 49
B86bPBE0-0.20 0.51662042 2.21115659 10.530 49
B86bPBE0-0.25 0.46107346 2.41743560 9.961 49
B86bPBE0-0.30 0.40004806 2.64563456 9.458 49
B86bPBE0-0.35 0.33207090 2.90084126 9.106 49
B86bPBE0-0.40 0.25469068 3.19129466 8.853 49
B86bPBE0-0.45 0.16420913 3.52931384 8.718 49
B86bPBE0-0.50 0.05243920 3.94130598 8.723 49
B86bPBE0-0.60 0.00000000 4.27332985 9.255 49
B86bPBE0-0.70 0.00000000 4.49527586 10.185 49
B86bPBE0-0.80 0.00000000 4.79412566 11.533 49
B86bPBE0-0.90 0.00000000 5.23440976 13.086 49
B86bPBE0-1.00 0.00000000 6.03930375 14.941 49
# defaults_2020_light
Functional a1 a2(ang) MAPD nset
B86bPBE0-0.00 0.57715245 1.90270350 13.612 49
B86bPBE0-0.05 0.52632657 2.07485506 12.139 49
B86bPBE0-0.10 0.46742325 2.27536472 10.855 49
B86bPBE0-0.15 0.39984587 2.50618020 9.823 49
B86bPBE0-0.20 0.32235539 2.77131124 9.167 49
B86bPBE0-0.25 0.23290493 3.07730281 8.575 49
B86bPBE0-0.30 0.12851399 3.43370316 8.076 49
B86bPBE0-0.35 0.00417149 3.85643156 7.952 49
B86bPBE0-0.40 0.00000000 3.92150354 7.834 49
B86bPBE0-0.45 0.00000000 3.98061200 7.792 49
B86bPBE0-0.50 0.00000000 4.04708301 7.881 49
B86bPBE0-0.60 0.00000000 4.20577112 8.939 49
B86bPBE0-0.70 0.00000000 4.40829527 10.612 49
B86bPBE0-0.80 0.00000000 4.67521340 12.403 49
B86bPBE0-0.90 0.00000000 5.05228962 14.318 49
B86bPBE0-1.00 0.00000000 5.67437154 16.304 49
# defaults_2020_tight
Functional a1 a2(ang) MAPD nset
B86bPBE0-0.00 0.90036982 0.78080967 10.961 49
B86bPBE0-0.05 0.86395091 0.90367715 10.039 49
B86bPBE0-0.10 0.82796671 1.02664997 9.198 49
B86bPBE0-0.15 0.79317407 1.14733755 8.771 49
B86bPBE0-0.20 0.75995814 1.26454704 8.536 49
B86bPBE0-0.25 0.72842058 1.37795992 8.370 49
B86bPBE0-0.30 0.69854977 1.48762686 8.243 49
B86bPBE0-0.35 0.67011923 1.59428293 8.166 49
B86bPBE0-0.40 0.64289958 1.69864633 8.131 49
B86bPBE0-0.45 0.61655297 1.80182017 8.159 49
B86bPBE0-0.50 0.59098100 1.90413997 8.339 49
B86bPBE0-0.60 0.53950893 2.11466875 8.869 49
B86bPBE0-0.70 0.48415212 2.34415731 9.609 49
B86bPBE0-0.80 0.42114168 2.60492524 10.591 49
B86bPBE0-0.90 0.34293122 2.92165480 11.885 49
B86bPBE0-1.00 0.24247519 3.31762747 13.312 49
# defaults_next_lightdenser
Functional a1 a2(ang) MAPD nset
B86bPBE0-0.00 0.68810117 1.57898125 14.914 49
B86bPBE0-0.05 0.65176981 1.70934054 13.479 49
B86bPBE0-0.10 0.61007260 1.86001628 12.139 49
B86bPBE0-0.15 0.56324347 2.03046612 11.102 49
B86bPBE0-0.20 0.51139120 2.22060506 10.469 49
B86bPBE0-0.25 0.45442053 2.43107958 9.901 49
B86bPBE0-0.30 0.39178994 2.66397680 9.394 49
B86bPBE0-0.35 0.32199342 2.92450839 9.042 49
B86bPBE0-0.40 0.24216521 3.22219458 8.784 49
B86bPBE0-0.45 0.14866182 3.56917165 8.668 49
B86bPBE0-0.50 0.03352516 3.99114907 8.698 49
B86bPBE0-0.60 0.00000000 4.26465972 9.247 49
B86bPBE0-0.70 0.00000000 4.48567238 10.197 49
B86bPBE0-0.80 0.00000000 4.78291819 11.532 49
B86bPBE0-0.90 0.00000000 5.21980894 13.082 49
B86bPBE0-1.00 0.00000000 6.01427769 14.933 49
# l_hartree_lightdense8e
Functional a1 a2(ang) MAPD nset
B86bPBE0-0.00 0.68810117 1.57898125 14.914 49
B86bPBE0-0.05 0.65177151 1.70933541 13.479 49
B86bPBE0-0.10 0.61007252 1.86001651 12.139 49
B86bPBE0-0.15 0.56324427 2.03046372 11.102 49
B86bPBE0-0.20 0.51139110 2.22060535 10.469 49
B86bPBE0-0.25 0.45442049 2.43107969 9.901 49
B86bPBE0-0.30 0.39178841 2.66398141 9.394 49
B86bPBE0-0.35 0.32199337 2.92450854 9.042 49
B86bPBE0-0.40 0.24215913 3.22221328 8.784 49
B86bPBE0-0.45 0.14866230 3.56917041 8.668 49
B86bPBE0-0.50 0.03353095 3.99113291 8.698 49
B86bPBE0-0.60 0.00000000 4.26465975 9.247 49
B86bPBE0-0.70 0.00000000 4.48567240 10.197 49
B86bPBE0-0.80 0.00000000 4.78291817 11.532 49
B86bPBE0-0.90 0.00000000 5.21980889 13.082 49
B86bPBE0-1.00 0.00000000 6.01427850 14.933 49
--- PBE0 ---
# defaults_2020_intermediate
Functional a1 a2(ang) MAPD nset
PBE0-0.00 0.28561331 3.05261546 15.709 49
PBE0-0.05 0.25260529 3.16295907 14.093 49
PBE0-0.10 0.21104150 3.30393639 12.601 49
PBE0-0.15 0.16004416 3.47831610 11.709 49
PBE0-0.20 0.09843103 3.68988965 10.909 49
PBE0-0.25 0.02430696 3.94474410 10.180 49
PBE0-0.30 0.00000000 4.05008458 9.476 49
PBE0-0.35 0.00000000 4.08600606 8.946 49
PBE0-0.40 0.00000000 4.12849015 8.846 49
PBE0-0.45 0.00000000 4.17827265 8.905 49
PBE0-0.50 0.00000000 4.23629466 9.108 49
PBE0-0.60 0.00000000 4.38202947 9.976 49
PBE0-0.70 0.00000000 4.58032509 11.840 49
PBE0-0.80 0.00000000 4.85911496 13.978 49
PBE0-0.90 0.00000000 5.28519514 16.271 49
PBE0-1.00 0.00000000 6.09379817 18.646 49
# defaults_2020_lightdense
Functional a1 a2(ang) MAPD nset
PBE0-0.00 0.32797251 2.96849281 18.801 49
PBE0-0.05 0.31262134 3.02612008 17.113 49
PBE0-0.10 0.29055825 3.10883175 15.569 49
PBE0-0.15 0.26179354 3.21671665 14.161 49
PBE0-0.20 0.22562474 3.35210749 13.256 49
PBE0-0.25 0.18172202 3.51632345 12.460 49
PBE0-0.30 0.12890715 3.71337987 11.732 49
PBE0-0.35 0.06541343 3.94919752 11.070 49
PBE0-0.40 0.00000000 4.19758259 10.472 49
PBE0-0.45 0.00000000 4.25195104 10.027 49
PBE0-0.50 0.00000000 4.31406508 9.884 49
PBE0-0.60 0.00000000 4.46595244 10.318 49
PBE0-0.70 0.00000000 4.66582245 11.009 49
PBE0-0.80 0.00000000 4.93786018 11.992 49
PBE0-0.90 0.00000000 5.33787601 13.271 49
PBE0-1.00 0.00000000 6.03912315 14.943 49
# defaults_2020_light
Functional a1 a2(ang) MAPD nset
PBE0-0.00 0.20858848 3.31125220 17.599 49
PBE0-0.05 0.17873875 3.41083178 15.876 49
PBE0-0.10 0.13948524 3.54355076 14.246 49
PBE0-0.15 0.09018821 3.71147307 12.729 49
PBE0-0.20 0.02908389 3.92018264 11.751 49
PBE0-0.25 0.00000000 4.03558047 10.896 49
PBE0-0.30 0.00000000 4.06703045 10.105 49
PBE0-0.35 0.00000000 4.10397863 9.443 49
PBE0-0.40 0.00000000 4.14684443 9.045 49
PBE0-0.45 0.00000000 4.19611574 8.799 49
PBE0-0.50 0.00000000 4.25241142 8.900 49
PBE0-0.60 0.00000000 4.38953065 9.763 49
PBE0-0.70 0.00000000 4.56796241 11.265 49
PBE0-0.80 0.00000000 4.80560495 12.833 49
PBE0-0.90 0.00000000 5.14068084 14.487 49
PBE0-1.00 0.00000000 5.67441615 16.305 49
# defaults_2020_tight
Functional a1 a2(ang) MAPD nset
PBE0-0.00 0.51239997 2.25881055 14.004 49
PBE0-0.05 0.50437076 2.28035079 12.838 49
PBE0-0.10 0.49630701 2.30365943 11.855 49
PBE0-0.15 0.48819774 2.32869683 11.155 49
PBE0-0.20 0.47989927 2.35588038 10.690 49
PBE0-0.25 0.47132399 2.38544535 10.273 49
PBE0-0.30 0.46259776 2.41693933 9.920 49
PBE0-0.35 0.45347870 2.45115841 9.677 49
PBE0-0.40 0.44401030 2.48783964 9.528 49
PBE0-0.45 0.43389615 2.52800703 9.473 49
PBE0-0.50 0.42329963 2.57112964 9.512 49
PBE0-0.60 0.39987512 2.66856555 9.792 49
PBE0-0.70 0.37281943 2.78307737 10.250 49
PBE0-0.80 0.33859550 2.92603537 10.900 49
PBE0-0.90 0.29661529 3.09944853 11.956 49
PBE0-1.00 0.24324857 3.31515702 13.314 49
# defaults_next_lightdenser
Functional a1 a2(ang) MAPD nset
PBE0-0.00 0.32748172 2.96279549 18.859 49
PBE0-0.05 0.31152660 3.02223834 17.166 49
PBE0-0.10 0.28878977 3.10695209 15.613 49
PBE0-0.15 0.25918584 3.21732756 14.208 49
PBE0-0.20 0.22219014 3.35513331 13.247 49
PBE0-0.25 0.17745917 3.52173575 12.447 49
PBE0-0.30 0.12361591 3.72176232 11.715 49
PBE0-0.35 0.05857805 3.96213138 11.051 49
PBE0-0.40 0.00000000 4.18923155 10.450 49
PBE0-0.45 0.00000000 4.24336852 9.995 49
PBE0-0.50 0.00000000 4.30524700 9.863 49
PBE0-0.60 0.00000000 4.45642445 10.311 49
PBE0-0.70 0.00000000 4.65528429 11.018 49
PBE0-0.80 0.00000000 4.92566251 12.000 49
PBE0-0.90 0.00000000 5.32225887 13.282 49
PBE0-1.00 0.00000000 6.01417271 14.934 49
# l_hartree_lightdense8e
Functional a1 a2(ang) MAPD nset
PBE0-0.00 0.32748172 2.96279549 18.859 49
PBE0-0.05 0.31152645 3.02223871 17.166 49
PBE0-0.10 0.28877248 3.10700511 15.613 49
PBE0-0.15 0.25918588 3.21732743 14.208 49
PBE0-0.20 0.22219015 3.35513327 13.247 49
PBE0-0.25 0.17745905 3.52173613 12.447 49
PBE0-0.30 0.12361705 3.72175883 11.715 49
PBE0-0.35 0.05858303 3.96211608 11.051 49
PBE0-0.40 0.00000000 4.18923155 10.450 49
PBE0-0.45 0.00000000 4.24336852 9.995 49
PBE0-0.50 0.00000000 4.30524701 9.863 49
PBE0-0.60 0.00000000 4.45642425 10.311 49
PBE0-0.70 0.00000000 4.65528429 11.018 49
PBE0-0.80 0.00000000 4.92566229 12.000 49
PBE0-0.90 0.00000000 5.32225898 13.282 49
PBE0-1.00 0.00000000 6.01417267 14.934 49