Actinium Basis-Sets:
Ac_ERD_SMALL_CORE_PP_4F_IN_VALENCE_NO_G_2017
289 9 INPUT 29. 0 1 1 1 1 1 14.65187951 476.14692192 0 9.180346000 185.89552068 0 9.523163670 204.17603473 0 7.594209620 100.81825474 0 11.02773233 -51.61524181 0 0 1 5 8.0 1.0 64.34470778450 -0.00236702542409 0.003232826746580 30.96777098960 -0.15610890027200 -0.00710963415787 16.58701631460 1.216110176320000 0.041397649927300 8.130892009220 -2.64809810309000 -0.20243819996900 4.042028941090 0.049610089127500 -0.20025556010300 0 1 3 8.0 1.0 6.841334265920 -0.23370761635700 0.127599277385000 3.295139331680 0.651496345547000 0.604985828226000 1.494881354430 0.565915645796000 0.377959957408000 0 1 2 0.0 1.0 1.180318677160 -0.04435540644590 0.149088748829000 0.470123830256 1.126383860010000 0.901786927693000 0 1 1 0.0 1.0 0.185783620627 1.000000000000000 1.000000000000000 0 3 6 10.0 1.0 19.80389315600 0.012599836821100 8.342762961180 -0.14214774348800 3.634321850420 0.320904459058000 1.933976832400 0.457565927628000 1.143530070490 0.241909127467000 0.675636350252 0.127263860679000 0 3 1 0.0 1.0 0.380313226834 1.000000000000000 0 4 4 0.0 1.0 37.63157551530 0.006174928789270 13.83995223260 -0.01901530020040 4.565594479300 0.013377984385400 3.292434367470 37795.43893720000 0 4 3 0.0 1.0 2.218321776500 0.289359834069000 1.053908023230 0.643765150163000 0.410690440359 0.731754267464000 0 4 1 0.0 1.0 0.196428407491 1.000000000000000 Optimized basis set for Ac3+ without g (+ more diffuse exponents optimized on Ac2O3 hexagonal peridodic structure) used in: 1) Kh. E. El-Kelany, C. Ravoux, J. K. Desmarais, Y. Pan, J. S. Tse, R. Dovesi, and A. Erba, "Magnetic Ordering and Electronic Properties of Strongly Correlated Ln2O3 Sesquioxides (Ln=La, Ce, Pr, Nd)" in preparation 2) J. K. Desmarais, A. Erba, and R. Dovesi, Theor. Chem. Acc. (2018) "Generalization of the Periodic LCAO Approach in the CRYSTAL Code to g-type Orbitals" submitted
Ac_ERD_SMALL_CORE_PP_4F_IN_VALENCE_2017
289 11 INPUT 29. 0 1 1 1 1 1 14.65187951 476.14692192 0 9.180346000 185.89552068 0 9.523163670 204.17603473 0 7.594209620 100.81825474 0 11.02773233 -51.61524181 0 0 1 5 8.0 1.0 64.34470778450 -0.00236702542409 0.003232826746580 30.96777098960 -0.15610890027200 -0.00710963415787 16.58701631460 1.216110176320000 0.041397649927300 8.130892009220 -2.64809810309000 -0.20243819996900 4.042028941090 0.049610089127500 -0.20025556010300 0 1 3 8.0 1.0 6.841334265920 -0.23370761635700 0.127599277385000 3.295139331680 0.651496345547000 0.604985828226000 1.494881354430 0.565915645796000 0.377959957408000 0 1 2 0.0 1.0 1.180318677160 -0.04435540644590 0.149088748829000 0.470123830256 1.126383860010000 0.901786927693000 0 1 1 0.0 1.0 0.185783620627 1.000000000000000 1.000000000000000 0 3 6 10.0 1.0 19.80389315600 0.012599836821100 8.342762961180 -0.14214774348800 3.634321850420 0.320904459058000 1.933976832400 0.457565927628000 1.143530070490 0.241909127467000 0.675636350252 0.127263860679000 0 3 1 0.0 1.0 0.380313226834 1.000000000000000 0 4 4 0.0 1.0 37.63157551530 0.006174928789270 13.83995223260 -0.01901530020040 4.565594479300 0.013377984385400 3.292434367470 37795.43893720000 0 4 3 0.0 1.0 2.218321776500 0.289359834069000 1.053908023230 0.643765150163000 0.410690440359 0.731754267464000 0 4 1 0.0 1.0 0.196428407491 1.000000000000000 0 5 1 0.0 1.0 0.900000000000 1.000000000000000 0 5 1 0.0 1.0 0.300000000000 1.000000000000000 Optimized basis set for Ac3+ with g (+ more diffuse exponents optimized on Ac2O3 hexagonal peridodic structure) used in: 1) Kh. E. El-Kelany, C. Ravoux, J. K. Desmarais, Y. Pan, J. S. Tse, R. Dovesi, and A. Erba, "Magnetic Ordering and Electronic Properties of Strongly Correlated Ln2O3 Sesquioxides (Ln=La, Ce, Pr, Nd)" in preparation 2) J. K. Desmarais, A. Erba, and R. Dovesi, Theor. Chem. Acc. (2018) "Generalization of the Periodic LCAO Approach in the CRYSTAL Code to g-type Orbitals" submitted