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) GAUSSIAN-09 FORMAT Boron aug-cc-pVDZ-CDF B 0 S 10 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 P 10 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 S 1 1.0 0.0825 1.0 P 1 1.0 0.0835 1.0 D 1 1.0 0.3476 1.0 S 1 1.0 0.0512 1.0 P 1 1.0 0.0229 1.0 D 1 1.0 0.0909 1.0 Boron aug-cc-pVTZ-CDF B 0 S 10 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 P 10 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 S 1 1.0 0.6135 1.0 S 1 1.0 0.0914 1.0 P 1 1.0 0.264 1.0 P 1 1.0 0.0867 1.0 D 1 1.0 0.6754 1.0 D 1 1.0 0.2029 1.0 F 1 1.0 0.4968 1.0 S 1 1.0 0.0418 1.0 P 1 1.0 0.0233 1.0 D 1 1.0 0.0611 1.0 F 1 1.0 0.1636 1.0 Boron aug-cc-pVQZ-CDF B 0 S 10 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 P 10 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 S 1 1.0 0.5443 1.0 S 1 1.0 0.2089 1.0 S 1 1.0 0.0801 1.0 P 1 1.0 0.4841 1.0 P 1 1.0 0.1823 1.0 P 1 1.0 0.0686 1.0 D 1 1.0 1.1559 1.0 D 1 1.0 0.4183 1.0 D 1 1.0 0.1513 1.0 F 1 1.0 0.8596 1.0 F 1 1.0 0.3135 1.0 G 1 1.0 0.6653 1.0 S 1 1.0 0.0316 1.0 P 1 1.0 0.02 1.0 D 1 1.0 0.048 1.0 F 1 1.0 0.1128 1.0 G 1 1.0 0.2617 1.0 Boron aug-cc-pV5Z-CDF (not usable in CASINO because of h functions) B 0 S 10 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 P 10 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 S 1 1.0 0.7781 1.0 S 1 1.0 0.3399 1.0 S 1 1.0 0.1484 1.0 S 1 1.0 0.0648 1.0 P 1 1.0 0.8027 1.0 P 1 1.0 0.3343 1.0 P 1 1.0 0.1392 1.0 P 1 1.0 0.058 1.0 D 1 1.0 1.7638 1.0 D 1 1.0 0.7253 1.0 D 1 1.0 0.2983 1.0 D 1 1.0 0.1227 1.0 F 1 1.0 1.3004 1.0 F 1 1.0 0.5635 1.0 F 1 1.0 0.2442 1.0 G 1 1.0 1.084 1.0 G 1 1.0 0.4593 1.0 H 1 1.0 0.8181 1.0 S 1 1.0 0.0251 1.0 P 1 1.0 0.0177 1.0 D 1 1.0 0.042 1.0 F 1 1.0 0.0897 1.0 G 1 1.0 0.1903 1.0 H 1 1.0 0.3752 1.0