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