Boron 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. Boron aug-cc-pVDZ-CDF 205 8 0 0 10 2.0 1.0 20.42239 -0.003002 12.58698 0.022600 7.86871 -0.087866 4.91590 0.208855 3.06428 -0.224006 1.31292 -0.095504 0.81877 0.084293 0.33731 0.389032 0.14587 0.514384 0.06256 0.181210 0 2 10 3.0 1.0 29.70851 0.000168 17.96169 -0.001060 11.10390 0.003275 5.26536 -0.026528 3.26312 0.078338 1.20677 0.124815 0.52896 0.250768 0.23575 0.361709 0.10464 0.326396 0.04515 0.105292 0 0 1 0.0 1.0 0.0825 1.0 0 2 1 0.0 1.0 0.0835 1.0 0 3 1 0.0 1.0 0.3476 1.0 0 0 1 0.0 1.0 0.0512 1.0 0 2 1 0.0 1.0 0.0229 1.0 0 3 1 0.0 1.0 0.0909 1.0 Boron aug-cc-pVTZ-CDF 205 13 0 0 10 2.0 1.0 20.42239 -0.003002 12.58698 0.022600 7.86871 -0.087866 4.91590 0.208855 3.06428 -0.224006 1.31292 -0.095504 0.81877 0.084293 0.33731 0.389032 0.14587 0.514384 0.06256 0.181210 0 2 10 3.0 1.0 29.70851 0.000168 17.96169 -0.001060 11.10390 0.003275 5.26536 -0.026528 3.26312 0.078338 1.20677 0.124815 0.52896 0.250768 0.23575 0.361709 0.10464 0.326396 0.04515 0.105292 0 0 1 0.0 1.0 0.6135 1.0 0 0 1 0.0 1.0 0.0914 1.0 0 2 1 0.0 1.0 0.264 1.0 0 2 1 0.0 1.0 0.0867 1.0 0 3 1 0.0 1.0 0.6754 1.0 0 3 1 0.0 1.0 0.2029 1.0 0 4 1 0.0 1.0 0.4968 1.0 0 0 1 0.0 1.0 0.0418 1.0 0 2 1 0.0 1.0 0.0233 1.0 0 3 1 0.0 1.0 0.0611 1.0 0 4 1 0.0 1.0 0.1636 1.0