Neon 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 Neon aug-cc-pVDZ-CDF Ne 0 S 10 1.0 92.69060 -0.001978 57.82087 0.016486 35.95086 -0.075149 22.46839 0.207380 14.04772 -0.253887 4.84496 -0.065784 2.60801 0.235620 1.16230 0.458705 0.52388 0.382176 0.23033 0.096132 P 10 1.0 83.62965 -0.000646 52.26564 0.005290 32.639646 -0.026948 19.127791 0.081436 6.765389 0.141826 2.98551 0.246694 1.374791 0.307985 0.639715 0.287178 0.29483 0.178312 0.13003 0.043505 S 1 1.0 0.4011 1.0 P 1 1.0 0.4507 1.0 D 1 1.0 2.2988 1.0 S 1 1.0 0.247 1.0 P 1 1.0 0.1279 1.0 D 1 1.0 0.6511 1.0 Neon aug-cc-pVTZ-CDF Ne 0 S 10 1.0 92.69060 -0.001978 57.82087 0.016486 35.95086 -0.075149 22.46839 0.207380 14.04772 -0.253887 4.84496 -0.065784 2.60801 0.235620 1.16230 0.458705 0.52388 0.382176 0.23033 0.096132 P 10 1.0 83.62965 -0.000646 52.26564 0.005290 32.639646 -0.026948 19.127791 0.081436 6.765389 0.141826 2.98551 0.246694 1.374791 0.307985 0.639715 0.287178 0.29483 0.178312 0.13003 0.043505 S 1 1.0 3.0272 1.0 S 1 1.0 0.4329 1.0 P 1 1.0 1.0706 1.0 P 1 1.0 0.3221 1.0 D 1 1.0 4.0786 1.0 D 1 1.0 1.129 1.0 F 1 1.0 2.5209 1.0 S 1 1.0 0.2179 1.0 P 1 1.0 0.1051 1.0 D 1 1.0 0.3834 1.0 F 1 1.0 1.0103 1.0 Neon aug-cc-pVQZ-CDF Ne 0 S 10 1.0 92.69060 -0.001978 57.82087 0.016486 35.95086 -0.075149 22.46839 0.207380 14.04772 -0.253887 4.84496 -0.065784 2.60801 0.235620 1.16230 0.458705 0.52388 0.382176 0.23033 0.096132 P 10 1.0 83.62965 -0.000646 52.26564 0.005290 32.639646 -0.026948 19.127791 0.081436 6.765389 0.141826 2.98551 0.246694 1.374791 0.307985 0.639715 0.287178 0.29483 0.178312 0.13003 0.043505 S 1 1.0 3.0352 1.0 S 1 1.0 1.0809 1.0 S 1 1.0 0.3849 1.0 P 1 1.0 2.2517 1.0 P 1 1.0 0.7615 1.0 P 1 1.0 0.2575 1.0 D 1 1.0 6.5646 1.0 D 1 1.0 2.2183 1.0 D 1 1.0 0.7496 1.0 F 1 1.0 4.5373 1.0 F 1 1.0 1.5036 1.0 G 1 1.0 2.9727 1.0 S 1 1.0 0.1751 1.0 P 1 1.0 0.0902 1.0 D 1 1.0 0.265 1.0 F 1 1.0 0.625 1.0 G 1 1.0 1.177 1.0 Neon aug-cc-pV5Z-CDF (not usable in CASINO because of h functions) Ne 0 S 10 1.0 92.69060 -0.001978 57.82087 0.016486 35.95086 -0.075149 22.46839 0.207380 14.04772 -0.253887 4.84496 -0.065784 2.60801 0.235620 1.16230 0.458705 0.52388 0.382176 0.23033 0.096132 P 10 1.0 83.62965 -0.000646 52.26564 0.005290 32.639646 -0.026948 19.127791 0.081436 6.765389 0.141826 2.98551 0.246694 1.374791 0.307985 0.639715 0.287178 0.29483 0.178312 0.13003 0.043505 S 1 1.0 3.8505 1.0 S 1 1.0 1.6284 1.0 S 1 1.0 0.6886 1.0 S 1 1.0 0.2912 1.0 P 1 1.0 3.818 1.0 P 1 1.0 1.4653 1.0 P 1 1.0 0.5624 1.0 P 1 1.0 0.2158 1.0 D 1 1.0 9.466 1.0 D 1 1.0 3.7278 1.0 D 1 1.0 1.468 1.0 D 1 1.0 0.5781 1.0 F 1 1.0 7.1876 1.0 F 1 1.0 2.7803 1.0 F 1 1.0 1.0755 1.0 G 1 1.0 5.2852 1.0 G 1 1.0 1.8616 1.0 H 1 1.0 3.7629 1.0 S 1 1.0 0.1233 1.0 P 1 1.0 0.078 1.0 D 1 1.0 0.2202 1.0 F 1 1.0 0.4553 1.0 G 1 1.0 0.818 1.0 H 1 1.0 1.7257 1.0