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) GAUSSIAN-09 FORMAT Oxygen aug-cc-pVDZ-CDF O 0 S 10 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 P 10 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 S 1 1.0 0.2365 1.0 P 1 1.0 0.2694 1.0 D 1 1.0 1.2193 1.0 S 1 1.0 0.1279 1.0 P 1 1.0 0.0746 1.0 D 1 1.0 0.3287 1.0 Oxygen aug-cc-pVTZ-CDF O 0 S 10 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 P 10 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 S 1 1.0 1.7957 1.0 S 1 1.0 0.2521 1.0 P 1 1.0 0.6457 1.0 P 1 1.0 0.2049 1.0 D 1 1.0 2.3244 1.0 D 1 1.0 0.6566 1.0 F 1 1.0 1.4230 1.0 S 1 1.0 0.1171 1.0 P 1 1.0 0.0618 1.0 D 1 1.0 0.2062 1.0 F 1 1.0 0.486 1.0 Oxygen aug-cc-pVQZ-CDF O 0 S 10 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 P 10 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 S 1 1.0 1.6953 1.0 S 1 1.0 0.6124 1.0 S 1 1.0 0.2212 1.0 P 1 1.0 1.3579 1.0 P 1 1.0 0.4712 1.0 P 1 1.0 0.1635 1.0 D 1 1.0 3.6608 1.0 D 1 1.0 1.2768 1.0 D 1 1.0 0.4453 1.0 F 1 1.0 2.6139 1.0 F 1 1.0 0.8513 1.0 G 1 1.0 1.8381 1.0 S 1 1.0 0.0884 1.0 P 1 1.0 0.0536 1.0 D 1 1.0 0.1471 1.0 F 1 1.0 0.3124 1.0 G 1 1.0 0.7018 1.0 Oxygen aug-cc-pV5Z-CDF (not usable in CASINO because of h functions) O 0 S 10 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 P 10 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 S 1 1.0 2.3002 1.0 S 1 1.0 0.9659 1.0 S 1 1.0 0.4056 1.0 S 1 1.0 0.1703 1.0 P 1 1.0 2.2068 1.0 P 1 1.0 0.8669 1.0 P 1 1.0 0.3406 1.0 P 1 1.0 0.1338 1.0 D 1 1.0 5.3161 1.0 D 1 1.0 2.1446 1.0 D 1 1.0 0.8652 1.0 D 1 1.0 0.3490 1.0 F 1 1.0 4.0187 1.0 F 1 1.0 1.5680 1.0 F 1 1.0 0.6118 1.0 G 1 1.0 3.2294 1.0 G 1 1.0 1.1820 1.0 H 1 1.0 2.2992 1.0 S 1 1.0 0.069 1.0 P 1 1.0 0.0471 1.0 D 1 1.0 0.1226 1.0 F 1 1.0 0.230 1.0 G 1 1.0 0.492 1.0 H 1 1.0 1.0071 1.0