EEQ Model (2019)

Electronegativity equilibration charge model published in

• E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. DOI: 10.1063/1.5090222

tad_multicharge.param.eeq2019.chi = [0.0, 1.23695041, 1.26590957, 0.54341808, 0.99666991, 1.26691604, 1.40028282, 1.55819364, 1.5686644, 1.57540015, 1.15056627, 0.5593622, 0.72373742, 1.12910844, 1.1230684, 1.52672442, 1.40768172, 1.48154584, 1.31062963, 0.4037414, 0.75442607, 0.76482096, 0.98457281, 0.96702598, 1.05266584, 0.93274875, 1.04025281, 0.92738624, 1.0741921, 1.07900668, 1.04712861, 1.15018618, 1.15388455, 1.36313743, 1.36485106, 1.39801837, 1.18695346, 0.3627387, 0.58797255, 0.71961946, 0.96158233, 0.89585296, 0.81360499, 1.00794665, 0.92613682, 1.09152285, 1.1490707, 1.13508911, 1.08853785, 1.11005982, 1.12452195, 1.21642129, 1.36507125, 1.4034, 1.16653482, 0.34125098, 0.58884173, 0.68441115, 0.56999999, 0.56999999, 0.56999999, 0.56999999, 0.56999999, 0.56999999, 0.56999999, 0.56999999, 0.56999999, 0.56999999, 0.56999999, 0.56999999, 0.56999999, 0.56999999, 0.87936784, 1.02761808, 0.93297476, 1.10172128, 0.97350071, 1.16695666, 1.23997927, 1.18464453, 1.14191734, 1.12334192, 1.01485321, 1.12950808, 1.30804834, 1.33689961, 1.27465977, 1.06598299, 0.68184178, 1.04581665, 1.09888688, 1.07206461, 1.09821942, 1.10900303, 1.01039812, 1.00095966, 1.11003303, 1.16831853, 1.00887482, 1.05928842, 1.07672363, 1.11308426, 1.1434009, 1.1371411]

Element-specific electronegativity for the EEQ charges.

tad_multicharge.param.eeq2019.eta = [0.0, -0.35015861, 1.04121227, 0.09281243, 0.0941238, 0.26629137, 0.19408787, 0.05317918, 0.03151644, 0.32275132, 1.30996037, 0.2420651, 0.04147733, 0.11634126, 0.13155266, 0.1535065, 0.15250997, 0.17523529, 0.2877445, 0.42937314, 0.01896455, 0.07179178, -0.01121381, -0.0309337, 0.02716319, -0.01843812, -0.15270393, -0.09192645, -0.13418723, -0.09861139, 0.18338109, 0.08299615, 0.11370033, 0.19005278, 0.10980677, 0.12327841, 0.25345554, 0.58615231, 0.16093861, 0.0454853, -0.02478645, 0.01909943, 0.01402541, -0.03595279, 0.01137752, -0.03697213, 0.08009416, 0.02274892, 0.12801822, -0.02078702, 0.05284319, 0.0758119, 0.09663758, 0.09547417, 0.07803344, 0.64913257, 0.15348654, 0.05054344, 0.11, 0.11, 0.11, 0.11, 0.11, 0.11, 0.11, 0.11, 0.11, 0.11, 0.11, 0.11, 0.11, 0.11, -0.02786741, 0.01057858, -0.03892226, -0.04574364, -0.0387408, -0.03782372, -0.07046855, 0.09546597, 0.21953269, 0.02522348, 0.1526305, 0.08042611, 0.01878626, 0.08715453, 0.10500484, 0.10034731, 0.15801991, -0.00071039, -0.00170887, -0.00133327, -0.00104386, -0.00094936, -0.0011139, -0.00125257, -0.00095936, -0.00102814, -0.0010445, -0.00112666, -0.00101529, -0.00059592, -0.00012585, -0.00140896]

Element-specific chemical hardnesses for the EEQ charges.

tad_multicharge.param.eeq2019.rad = [0.0, 0.55159092, 0.66205886, 0.90529132, 1.51710827, 2.86070364, 1.88862966, 1.3225029, 1.23166285, 1.77503721, 1.11955204, 1.28263182, 1.22344336, 1.70936266, 1.54075036, 1.38200579, 2.18849322, 1.36779065, 1.27039703, 1.64466502, 1.58859404, 1.65357953, 1.50021521, 1.30104175, 1.46301827, 1.32928147, 1.02766713, 1.02291377, 0.94343886, 1.14881311, 1.47080755, 1.76901636, 1.98724061, 2.41244711, 2.26739524, 2.95378999, 1.20807752, 1.65941046, 1.6273388, 1.61344972, 1.63220728, 1.60899928, 1.43501286, 1.54559205, 1.32663678, 1.37644152, 1.36051851, 1.23395526, 1.65734544, 1.5389524, 1.97542736, 1.97636542, 2.05432381, 3.80138135, 1.43893803, 1.75505957, 1.59815118, 1.76401732, 1.63999999, 1.63999999, 1.63999999, 1.63999999, 1.63999999, 1.63999999, 1.63999999, 1.63999999, 1.63999999, 1.63999999, 1.63999999, 1.63999999, 1.63999999, 1.63999999, 1.47055223, 1.81127084, 1.40189963, 1.54015481, 1.33721475, 1.57165422, 1.04815857, 1.78342098, 2.79106396, 1.7816084, 2.47588882, 2.37670734, 1.76613217, 2.66172302, 2.82773085, 1.04059593, 0.60550051, 1.22262145, 1.28736399, 1.44431317, 1.29032833, 1.41009404, 1.25501213, 1.15181468, 1.42010424, 1.4395553, 1.28565237, 1.35017463, 1.33011749, 1.30745135, 1.26526071, 1.34071499]

Element-specific CN scaling constant for the EEQ charges.