Neodymium Basis-Sets:


Nd_ERD_SMALL_CORE_PP_4F_IN_VALENCE_NO_G_2017

260 9
INPUT
32. 0 1 1 1 1 1
21.352267 574.370980 0
16.119265 280.946440 0
14.494103 138.670627 0
23.183860 -47.522668 0
18.344174 -23.344587 0
0 1 5 8.0 1.0
 117.8785304480 0.01112473383810 0.004117602444090
 50.91870142980 -0.1007127260340 -0.00876322936034
 27.47000967090 0.47148226808100 0.069400455656700
 13.43907165820 -0.9309859284870 -0.32896229248900
 7.075231981920 0.10395430982800 -0.06808731788170
0 1 3 8.0 1.0
 7.945736264610 -0.3273761620980 0.187905726127000
 3.738597870280 0.99473568751300 0.578696041243000
 1.798868925540 0.58104571867400 0.307632227485000
0 1 2 0.0 1.0
 0.984736642322 0.09491545746260 0.403774981674000
 0.536283912558 1.12274492025000 0.811409034510000
0 1 1 0.0 1.0
 0.228857839535 1.00000000000000 1.000000000000000
0 3 6 10.0 1.0
 55.68276037690 0.00583341741519
 15.59657520670 -0.0110425400199
 6.974123404760 0.13716595675500
 4.503962752610 0.19227800846000
 2.495220759000 0.26862742859700
 1.189191139030 0.10967297983300
0 3 1 0.0 1.0
 0.492264212713 1.00000000000000
0 4 4 3.0 1.0
 84.09984115250 0.00589961668578
 31.41947849610 0.04898810492340
 13.47836449560 0.14858484756500
 6.016418470350 0.26648474811300
0 4 3 0.0 1.0
 2.870724278080 0.34999449080100
 1.418861048530 0.32062274051000
 0.640703460740 0.21267297801800
0 4 1 0.0 1.0
 0.326049140839 1.00000000000000


Optimized basis for Nd3+ in its hexagonal periodic structure Nd2O3

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


Nd_ERD_SMALL_CORE_PP_4F_IN_VALENCE_2017

260 11
INPUT
32. 0 1 1 1 1 1
21.352267 574.370980 0
16.119265 280.946440 0
14.494103 138.670627 0
23.183860 -47.522668 0
18.344174 -23.344587 0
0 1 5 8.0 1.0
 117.8785304480 0.01112473383810 0.004117602444090
 50.91870142980 -0.1007127260340 -0.00876322936034
 27.47000967090 0.47148226808100 0.069400455656700
 13.43907165820 -0.9309859284870 -0.32896229248900
 7.075231981920 0.10395430982800 -0.06808731788170
0 1 3 8.0 1.0
 7.945736264610 -0.3273761620980 0.187905726127000
 3.738597870280 0.99473568751300 0.578696041243000
 1.798868925540 0.58104571867400 0.307632227485000
0 1 2 0.0 1.0
 0.984736642322 0.09491545746260 0.403774981674000
 0.536283912558 1.12274492025000 0.811409034510000
0 1 1 0.0 1.0
 0.228857839535 1.00000000000000 1.000000000000000
0 3 6 10.0 1.0
 55.68276037690 0.00583341741519
 15.59657520670 -0.0110425400199
 6.974123404760 0.13716595675500
 4.503962752610 0.19227800846000
 2.495220759000 0.26862742859700
 1.189191139030 0.10967297983300
0 3 1 0.0 1.0
 0.492264212713 1.00000000000000
0 4 4 3.0 1.0
 84.09984115250 0.00589961668578
 31.41947849610 0.04898810492340
 13.47836449560 0.14858484756500
 6.016418470350 0.26648474811300
0 4 3 0.0 1.0
 2.870724278080 0.34999449080100
 1.418861048530 0.32062274051000
 0.640703460740 0.21267297801800
0 4 1 0.0 1.0
 0.326049140839 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 for Nd3+ in its hexagonal periodic structure Nd2O3

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