Oxygen 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. Oxygen aug-cc-pVDZ-CDF 208 8 0 0 10 2.0 1.0 58.03297 -0.002591 36.23793 0.01985 22.65517 -0.082116 14.16847 0.208792 8.76840 -0.245096 3.44237 -0.084054 2.30015 0.109763 0.96585 0.423202 0.40557 0.488075 0.1703 0.16071 0 2 10 4.0 1.0 53.20848 -0.001496 33.08254 0.009418 20.59562 -0.035314 12.88695 0.06608 5.61128 0.086196 3.51864 0.016914 2.20676 0.245761 0.8669 0.386175 0.34056 0.340201 0.13378 0.136243 0 0 1 2.0 1.0 0.2365 1.0 0 2 1 0.0 1.0 0.2694 1.0 0 3 1 0.0 1.0 1.2193 1.0 0 0 1 0.0 1.0 0.1279 1.0 0 2 1 0.0 1.0 0.0746 1.0 0 3 1 0.0 1.0 0.3287 1.0 Oxygen aug-cc-pVTZ-CDF 208 13 0 0 10 2.0 1.0 58.03297 -0.002591 36.23793 0.01985 22.65517 -0.082116 14.16847 0.208792 8.76840 -0.245096 3.44237 -0.084054 2.30015 0.109763 0.96585 0.423202 0.40557 0.488075 0.1703 0.16071 0 0 10 4.0 1.0 53.20848 -0.001496 33.08254 0.009418 20.59562 -0.035314 12.88695 0.06608 5.61128 0.086196 3.51864 0.016914 2.20676 0.245761 0.8669 0.386175 0.34056 0.340201 0.13378 0.136243 0 0 1 2.0 1.0 1.7957 1.0 0 0 1 0.0 1.0 0.2521 1.0 0 2 1 0.0 1.0 0.6457 1.0 0 2 1 0.0 1.0 0.2049 1.0 0 3 1 0.0 1.0 2.3244 1.0 0 3 1 0.0 1.0 0.6566 1.0 0 4 1 0.0 1.0 1.4230 1.0 0 0 1 0.0 1.0 0.1171 1.0 0 2 1 0.0 1.0 0.0618 1.0 0 3 1 0.0 1.0 0.2062 1.0 0 4 1 0.0 1.0 0.486 1.0