Americium Basis-Sets:
Am_ERD_SMALL_CORE_PP_4F_IN_VALENCE_NO_G_2017
295 9 INPUT 35. 0 1 1 1 1 1 19.13009648 672.42690848 0 9.559142070 180.98363004 0 9.161266170 139.03756389 0 7.035754630 51.273553140 0 14.68133289 -67.61694208 0 0 1 5 8.0 1.0 189.8495686670 0.0092949673978400 0.0149342282762 47.66137445600 -0.169436123598000 0.0313278267799 22.17633510820 1.2676945537700000 0.0467811187260 10.69420172180 -2.855685119310000 -0.105433978590 6.908684180650 0.2714399764670000 -0.465565652409 0 1 3 8.0 1.0 8.775890810560 -0.239191094117000 0.0503521775292 4.083615878950 0.7281818787740000 0.4856216013860 1.918364833500 0.5546153685760000 0.4051154497170 0 1 2 0.0 1.0 2.183319415750 -0.000837480712847 0.3720150604560 0.690865940657 1.1274748631100000 0.8461712093270 0 1 1 0.0 1.0 0.265792870321 1.0000000000000000 1.0000000000000 0 3 6 10.0 1.0 35.80364578210 0.0106681814709000 9.113996442710 -0.065898146031500 4.762964745300 0.2323520605590000 2.884546325320 0.3758110276940000 1.546275341310 0.3051799486300000 0.970214155422 0.0230622276827000 0 3 1 0.0 1.0 0.580576751995 1.0000000000000000 0 4 4 6.0 1.0 72.02433077980 0.0019994406870800 24.61975257660 0.0139510926768000 10.57071855950 0.0456138241690000 4.723335037170 0.2665366002570000 0 4 3 0.0 1.0 2.362883449280 0.3441728023020000 1.157362320000 0.3383496489350000 0.540594917183 0.2224978542090000 0 4 1 0.0 1.0 0.207513065243 1.0000000000000000 Optimized basis set for Am3+ without g (+ more diffuse exponents optimized on AmO cubic 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
Am_ERD_SMALL_CORE_PP_4F_IN_VALENCE_2017
295 11 INPUT 35. 0 1 1 1 1 1 19.13009648 672.42690848 0 9.559142070 180.98363004 0 9.161266170 139.03756389 0 7.035754630 51.273553140 0 14.68133289 -67.61694208 0 0 1 5 8.0 1.0 189.8495686670 0.0092949673978400 0.0149342282762 47.66137445600 -0.169436123598000 0.0313278267799 22.17633510820 1.2676945537700000 0.0467811187260 10.69420172180 -2.855685119310000 -0.105433978590 6.908684180650 0.2714399764670000 -0.465565652409 0 1 3 8.0 1.0 8.775890810560 -0.239191094117000 0.0503521775292 4.083615878950 0.7281818787740000 0.4856216013860 1.918364833500 0.5546153685760000 0.4051154497170 0 1 2 0.0 1.0 2.183319415750 -0.000837480712847 0.3720150604560 0.690865940657 1.1274748631100000 0.8461712093270 0 1 1 0.0 1.0 0.265792870321 1.0000000000000000 1.0000000000000 0 3 6 10.0 1.0 35.80364578210 0.0106681814709000 9.113996442710 -0.065898146031500 4.762964745300 0.2323520605590000 2.884546325320 0.3758110276940000 1.546275341310 0.3051799486300000 0.970214155422 0.0230622276827000 0 3 1 0.0 1.0 0.580576751995 1.0000000000000000 0 4 4 6.0 1.0 72.02433077980 0.0019994406870800 24.61975257660 0.0139510926768000 10.57071855950 0.0456138241690000 4.723335037170 0.2665366002570000 0 4 3 0.0 1.0 2.362883449280 0.3441728023020000 1.157362320000 0.3383496489350000 0.540594917183 0.2224978542090000 0 4 1 0.0 1.0 0.207513065243 1.0000000000000000 0 5 1 0.0 1.0 0.900000000000 1.0000000000000000 0 5 1 0.0 1.0 0.300000000000 1.0000000000000000 Optimized basis set for Am3+ with g (+ more diffuse exponents optimized on AmO cubic 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