Hydrogen basis sets for use with Trail-Needs pseudopotentials ------------------------------------------------------------- "Correlation Consistent Gaussian Basis Sets for H, B-Ne with Dirac-Fock AREP Pseudopotentials: Applications in Quantum Monte Carlo Calculations" J. Xu, M.J. Deible, K.A. Peterson and K.D. Jordan Journal of Chemical Theory and Computation, 9, 2170-2178 (2013) CRYSTAL FORMAT Consider removing the outer diffuse functions in periodic systems. Hydrogen aug-cc-pVDZ-CDF 201 5 0 0 8 1.0 1.0 402.0 0.000022 60.24 -0.000597 13.73 0.013185 3.905 0.043733 1.283 0.143398 0.4655 0.329949 0.1811 0.43703 0.07279 0.176123 0 0 1 0.0 1.0 0.139 1.0 0 2 1 0.0 1.0 0.7405 1.0 0 0 1 0.0 1.0 0.0324 1.0 0 2 1 0.0 1.0 0.1427 1.0 Hydrogen aug-cc-pVTZ-CDF 201 9 0 0 8 1.0 1.0 402.0 0.000022 60.24 -0.000597 13.73 0.013185 3.905 0.043733 1.283 0.143398 0.4655 0.329949 0.1811 0.43703 0.07279 0.176123 0 0 1 0.0 1.0 0.28880 1.0 0 0 1 0.0 1.0 0.09223 1.0 0 2 1 0.0 1.0 1.4576 1.0 0 2 1 0.0 1.0 0.3931 1.0 0 3 1 0.0 1.0 1.0673 1.0 0 0 1 0.0 1.0 0.024 1.0 0 2 1 0.0 1.0 0.1016 1.0 0 3 1 0.0 1.0 0.2469 1.0 Hydrogen aug-cc-pVQZ-CDF 201 14 0 0 8 1.0 1.0 402.0 0.000022 60.24 -0.000597 13.73 0.013185 3.905 0.043733 1.283 0.143398 0.4655 0.329949 0.1811 0.43703 0.07279 0.176123 0 0 1 0.0 1.0 0.6685 1.0 0 0 1 0.0 1.0 0.2352 1.0 0 0 1 0.0 1.0 0.0828 1.0 0 2 1 0.0 1.0 2.5258 1.0 0 2 1 0.0 1.0 0.8498 1.0 0 2 1 0.0 1.0 0.2859 1.0 0 3 1 0.0 1.0 2.0264 1.0 0 3 1 0.0 1.0 0.6639 1.0 0 4 1 0.0 1.0 1.4505 1.0 0 0 1 0.0 1.0 0.0228 1.0 0 2 1 0.0 1.0 0.082 1.0 0 3 1 0.0 1.0 0.1861 1.0 0 4 1 0.0 1.0 0.3614 1.0