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3ob parameters
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====================================================================== 3ob-X-X ====================================================================== This set of parameters is part of the Third-Order Parametrization for Organic and Biological Systems (3OB) has been specifically designed for Third Order Density Functional Tight Binding (DFTB3) and super- sedes the MIO parameter set. Main improvements over MIO are improved geometries for non-covalent bonds as e.g. the hydrogen bond in the water dimer, a great reduction of the consistent overbinding and an overall improved performance. Comprehensive benchmark tests for C-H-N-O can be found in [JCTC2013], for P-S-* in [JCTC2014], for Mg-Zn-* in [JCTC2015-1], and for Na-F-K-Ca-Cl-Br-I-* in [JCTC2015-2]. ---------------------------------------------------------------------- The following parameter should be generally used for DFTB3/3OB calculations: zeta = 4.00 (gamma^h function exponent; DampXHExponent in DFTB+) ---------------------------------------------------------------------- List of all atomic Hubbard derivatives (atomic units): Br = -0.0573 C = -0.1492 Ca = -0.0340 Cl = -0.0697 F = -0.1623 H = -0.1857 I = -0.0433 K = -0.0339 Mg = -0.02 N = -0.1535 Na = -0.0454 O = -0.1575 P = -0.14 S = -0.11 Zn = -0.03 Maximum angular momenta for calculation input files: Br = "d" C = "p" Ca = "p" Cl = "d" F = "p" H = "s" I = "d" K = "p" Mg = "p" N = "p" Na = "p" O = "p" P = "d" S = "d" Zn = "d" ---------------------------------------------------------------------- For the empirical halogend bond correction described in [JCTC2015-2] the following parameters are provided: DFTB3-D3(BJ) Parameters: a1 = 0.746 a2 = 4.191 s8 = 3.209 General X-Correction parameters (AA and kcal/mol unit system): c1 = 7.761 c2 = 0.050 c3 = 4.518 Element Pair Parameters (AA and kcal/mol unit system): O-Cl = 1.237 O-Br = 1.099 O-I = 1.313 N-Cl = 1.526 N-Br = 1.349 N-I = 1.521 ====================================================================== Relevant Publications ====================================================================== [JCTC2013] J. Chem. Theory Comput., 2013, 9, 338-354. [JCTC2014] J. Chem. Theory Comput., 2014, 10, 1518–1537. [JCTC2015-1] J. Phys. Chem. B, 2015, 119, 1062–1082. [JCTC2015-2] J. Chem. Theory Comput., 2015, 11, 332–342.