Thorium Basis-Sets:
Th_ERD_SMALL_CORE_PP_4F_IN_VALENCE_NO_G_2017
290 9 INPUT 30. 0 1 1 1 1 1 14.77642413 455.05596763 0 9.083184340 177.69179070 0 9.653857710 197.23270511 0 7.380765890 82.908727230 0 11.60902462 -55.12641906 0 0 1 5 8.0 1.0 104.5533745890 0.01425489998980 0.004514803598390 35.22752717140 -0.1907908192860 -0.00221939551861 17.86530364990 1.22187931942000 0.051552246050100 8.514238289930 -2.7077888169000 -0.19293590627900 4.439163991700 0.24522339988600 -0.17173836254600 0 1 3 8.0 1.0 7.198092905010 -0.2198999514930 -0.02381675081040 3.374825047460 0.60023056555200 0.515548777362000 1.593634618070 0.59634138650800 0.420023113555000 0 1 2 0.0 1.0 1.494052306230 -0.0340142715497 0.171205889582000 0.533253857979 1.13069597387000 0.899054771193000 0 1 1 0.0 1.0 0.200544563750 1.00000000000000 1.000000000000000 0 3 6 10.0 1.0 20.16592583940 0.01370350374790 8.763468009280 -0.1404332731730 3.841763754100 0.31940005083600 2.071091640260 0.47451077194400 1.202084058120 0.25069773976400 0.723098419090 0.11643160697700 0 3 1 0.0 1.0 0.353456194986 1.00000000000000 0 4 4 1.0 1.0 42.72213841910 0.00617492878927 15.71213394340 -0.0190153002004 5.183199391430 0.01337798438540 3.737814185500 37795.4389372000 0 4 3 0.0 1.0 2.780581986680 0.18416330111000 1.474636552300 0.66763766116800 0.618039682307 0.73659499110400 0 4 1 0.0 1.0 0.201731159128 1.00000000000000 Optimized basis set for Th3+ without g (+ more diffuse exponents optimized on Th2O3 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
Th_ERD_SMALL_CORE_PP_4F_IN_VALENCE_2017
290 11 INPUT 30. 0 1 1 1 1 1 14.77642413 455.05596763 0 9.083184340 177.69179070 0 9.653857710 197.23270511 0 7.380765890 82.908727230 0 11.60902462 -55.12641906 0 0 1 5 8.0 1.0 104.5533745890 0.01425489998980 0.004514803598390 35.22752717140 -0.1907908192860 -0.00221939551861 17.86530364990 1.22187931942000 0.051552246050100 8.514238289930 -2.7077888169000 -0.19293590627900 4.439163991700 0.24522339988600 -0.17173836254600 0 1 3 8.0 1.0 7.198092905010 -0.2198999514930 -0.02381675081040 3.374825047460 0.60023056555200 0.515548777362000 1.593634618070 0.59634138650800 0.420023113555000 0 1 2 0.0 1.0 1.494052306230 -0.0340142715497 0.171205889582000 0.533253857979 1.13069597387000 0.899054771193000 0 1 1 0.0 1.0 0.200544563750 1.00000000000000 1.000000000000000 0 3 6 10.0 1.0 20.16592583940 0.01370350374790 8.763468009280 -0.1404332731730 3.841763754100 0.31940005083600 2.071091640260 0.47451077194400 1.202084058120 0.25069773976400 0.723098419090 0.11643160697700 0 3 1 0.0 1.0 0.353456194986 1.00000000000000 0 4 4 1.0 1.0 42.72213841910 0.00617492878927 15.71213394340 -0.0190153002004 5.183199391430 0.01337798438540 3.737814185500 37795.4389372000 0 4 3 0.0 1.0 2.780581986680 0.18416330111000 1.474636552300 0.66763766116800 0.618039682307 0.73659499110400 0 4 1 0.0 1.0 0.201731159128 1.00000000000000 0 5 1 0.0 1.0 0.900000000000 1.00000000000000 0 5 1 0.0 1.0 0.300000000000 1.00000000000000 Optimized basis set for Th3+ with g (+ more diffuse exponents optimized on Th2O3 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