Carbon 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 Carbon aug-cc-pVDZ-CDF C 0 S 10 1.0 31.36778 -0.002416 19.53784 0.018709 12.19126 -0.078337 7.61520 0.201296 4.75817 -0.229367 1.92263 -0.088946 1.19550 0.094083 0.51050 0.403249 0.2180 0.50158 0.0931 0.172148 P 10 1.0 23.87153 -0.000983 14.92178 0.007129 9.32436 -0.031091 5.82953 0.062401 3.15945 0.055414 1.9749 0.028564 1.2323 0.203529 0.5080 0.369212 0.2094 0.366562 0.0863 0.168151 S 1 1.0 0.1228 1.0 P 1 1.0 0.1419 1.0 D 1 1.0 0.5586 1.0 S 1 1.0 0.0822 1.0 P 1 1.0 0.0414 1.0 D 1 1.0 0.1518 1.0 Carbon aug-cc-pVTZ-CDF C 0 S 10 1.0 31.36778 -0.002416 19.53784 0.018709 12.19126 -0.078337 7.61520 0.201296 4.75817 -0.229367 1.92263 -0.088946 1.19550 0.094083 0.51050 0.403249 0.2180 0.50158 0.0931 0.172148 P 10 1.0 23.87153 -0.000983 14.92178 0.007129 9.32436 -0.031091 5.82953 0.062401 3.15945 0.055414 1.9749 0.028564 1.2323 0.203529 0.5080 0.369212 0.2094 0.366562 0.0863 0.168151 S 1 1.0 0.933 1.0 S 1 1.0 0.1329 1.0 P 1 1.0 0.3817 1.0 P 1 1.0 0.1284 1.0 D 1 1.0 1.1168 1.0 D 1 1.0 0.325 1.0 F 1 1.0 0.7649 1.0 S 1 1.0 0.0652 1.0 P 1 1.0 0.0386 1.0 D 1 1.0 0.1022 1.0 F 1 1.0 0.2629 1.0 Carbon aug-cc-pVQZ-CDF C 0 S 10 1.0 31.36778 -0.002416 19.53784 0.018709 12.19126 -0.078337 7.61520 0.201296 4.75817 -0.229367 1.92263 -0.088946 1.19550 0.094083 0.51050 0.403249 0.2180 0.50158 0.0931 0.172148 P 10 1.0 23.87153 -0.000983 14.92178 0.007129 9.32436 -0.031091 5.82953 0.062401 3.15945 0.055414 1.9749 0.028564 1.2323 0.203529 0.5080 0.369212 0.2094 0.366562 0.0863 0.168151 S 1 1.0 0.8416 1.0 S 1 1.0 0.3132 1.0 S 1 1.0 0.1165 1.0 P 1 1.0 0.777 1.0 P 1 1.0 0.2841 1.0 P 1 1.0 0.1039 1.0 D 1 1 1.0 1.893 1.0 D 1 1 1.0 0.6679 1.0 D 1 1 1.0 0.2357 1.0 F 1 1.0 1.3632 1.0 F 1 1.0 0.4795 1.0 G 1 1.0 1.0059 1.0 S 1 1.0 0.0483 1.0 P 1 1.0 0.034 1.0 D 1 1.0 0.0785 1.0 F 1 1.0 0.1821 1.0 G 1 1.0 0.4083 1.0 Carbon aug-cc-pV5Z-CDF (not usable in CASINO because of h functions) C 0 S 10 1.0 31.36778 -0.002416 19.53784 0.018709 12.19126 -0.078337 7.61520 0.201296 4.75817 -0.229367 1.92263 -0.088946 1.19550 0.094083 0.51050 0.403249 0.2180 0.50158 0.0931 0.172148 P 10 1.0 23.87153 -0.000983 14.92178 0.007129 9.32436 -0.031091 5.82953 0.062401 3.15945 0.055414 1.9749 0.028564 1.2323 0.203529 0.5080 0.369212 0.2094 0.366562 0.0863 0.168151 S 1 1.0 1.1955 1.0 S 1 1.0 0.5105 1.0 S 1 1.0 0.218 1.0 S 1 1.0 0.0931 1.0 P 1 1.0 1.2323 1.0 P 1 1.0 0.508 1.0 P 1 1.0 0.2094 1.0 P 1 1.0 0.0863 1.0 D 1 1.0 2.8558 1.0 D 1 1.0 1.1539 1.0 D 1 1.0 0.4663 1.0 D 1 1.0 0.1884 1.0 F 1 1.0 2.0768 1.0 F 1 1.0 0.8737 1.0 F 1 1.0 0.3676 1.0 G 1 1.0 1.6787 1.0 G 1 1.0 0.6752 1.0 H 1 1.0 1.233 1.0 S 1 1.0 0.0383 1.0 P 1 1.0 0.0305 1.0 D 1 1.0 0.0689 1.0 F 1 1.0 0.1431 1.0 G 1 1.0 0.2976 1.0 H 1 1.0 0.5812 1.0