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
260 17
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 0 5 2.0 1.0
67945.5900000 0.00001500000
9404.40830000 0.00012500000
2084.31770000 0.00061000000
586.989500000 0.00177300000
142.940600000 0.00539200000
0 0 3 2.0 1.0
24.6996391121 -0.14265363230
10.3656735145 0.71925984600
4.35015211850 -0.67993765540
0 0 1 2.0 1.0
1.82562410710 1.00000000000
0 0 1 0.0 1.0
0.76615789280 1.00000000000
0 0 1 0.0 1.0
0.32153273740 1.00000000000
0 2 6 6.0 1.0
1541.91529780 -0.00007199750
335.402890490 -0.00058631670
106.742033220 -0.00170099140
22.8967101960 -0.07255832300
14.2003993160 0.24695703000
3.08673944240 -0.25921515000
0 2 3 6.0 1.0
6.41989877720 0.56032901900
3.37795164860 0.63573423580
1.77737340360 0.53091748130
0 2 1 0.0 1.0
0.93519876670 1.00000000000
0 2 1 0.0 1.0
0.49207258950 1.00000000000
0 2 1 0.0 1.0
0.22891333690 1.00000000000
0 3 6 10.0 1.0
350.961200000 0.00028200000
105.962100000 0.00222200000
38.4704000000 0.01101600000
15.4826000000 -0.03180400000
7.42600000000 0.22399400000
3.99960000000 0.43687400000
0 3 1 0.0 1.0
1.77432991560 1.00000000000
0 3 1 0.0 1.0
0.52406885160 1.00000000000
0 3 1 0.0 1.0
0.15478979350 1.00000000000
0 4 5 4.0 1.0
126.084500000 0.00217200000
45.1679000000 0.02358500000
20.1700000000 0.09414200000
9.09990000000 0.21745600000
4.10850000000 0.33961200000
0 4 1 0.0 1.0
1.62579343000 1.00000000000
0 4 1 0.0 1.0
0.50950348000 1.00000000000
L. M. Seidler, J. Laun, and T. Bredow
"BSSE-corrected consistent Gaussian basis sets of triple-zeta valence quality of the lanthanides La-Lu for solid-state calculations",
Journal of Computational Chemistry 2023, 1, DOI: 10.1002/jcc.27097