Thulium Basis-Sets:
Tm_ERD_SMALL_CORE_PP_4F_IN_VALENCE_NO_G_2017
269 9 INPUT 41. 0 1 1 1 1 1 31.144122 845.510743 0 18.092353 258.585239 0 11.469159 80.7290590 0 23.605544 -48.701266 0 27.329781 -33.395496 0 0 1 5 8.0 1.0 403.64651735300 0.00627803562396 0.0248538627318 104.09632843300 -0.0252829781237 0.0793361396525 37.216582183600 0.32852233177700 0.1200963217650 16.506384968400 -0.8393788277470 -1.219632156750 9.5842510207300 -0.1529193808070 -1.898622819850 0 1 3 8.0 1.0 16.615812141100 -0.2919344699690 0.1505678940260 8.5046548347000 0.62445992908600 0.5482034882590 3.3610928319600 0.80249291773200 0.3081299586270 0 1 2 0.0 1.0 2.6340938905100 -0.3854316426250 0.2055722243100 0.9593373213830 1.22450734134000 0.9495029697780 0 1 1 0.0 1.0 0.3768134067034 1.00000000000000 1.0000000000000 0 3 6 10.0 1.0 226.80301546400 0.00498738819319 72.733315973100 0.02918747576310 27.446536101500 0.08707127720290 9.3915529535800 0.25429452808400 4.0383294893100 0.39905401757300 1.6009168709700 0.21407101664500 0 3 1 0.0 1.0 1.7054277507900 1.00000000000000 0 4 4 12.0 1.0 110.49377437400 0.00811505378445 39.630353536100 0.06683109583970 16.779812879600 0.17883579435100 7.2324416140100 0.25971370007600 0 4 3 0.0 1.0 3.3139521251600 0.36825824883600 1.9037885021900 0.20056707370000 1.0126774856700 0.21701958899000 0 4 1 0.0 1.0 0.4439416617060 1.00000000000000 Optimized basis set for Tm3+ without g (+ more diffuse exponents optimized on TmO 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
Tm_ERD_SMALL_CORE_PP_4F_IN_VALENCE_2017
269 11 INPUT 41. 0 1 1 1 1 1 31.144122 845.510743 0 18.092353 258.585239 0 11.469159 80.7290590 0 23.605544 -48.701266 0 27.329781 -33.395496 0 0 1 5 8.0 1.0 403.64651735300 0.00627803562396 0.0248538627318 104.09632843300 -0.0252829781237 0.0793361396525 37.216582183600 0.32852233177700 0.1200963217650 16.506384968400 -0.8393788277470 -1.219632156750 9.5842510207300 -0.1529193808070 -1.898622819850 0 1 3 8.0 1.0 16.615812141100 -0.2919344699690 0.1505678940260 8.5046548347000 0.62445992908600 0.5482034882590 3.3610928319600 0.80249291773200 0.3081299586270 0 1 2 0.0 1.0 2.6340938905100 -0.3854316426250 0.2055722243100 0.9593373213830 1.22450734134000 0.9495029697780 0 1 1 0.0 1.0 0.3768134067034 1.00000000000000 1.0000000000000 0 3 6 10.0 1.0 226.80301546400 0.00498738819319 72.733315973100 0.02918747576310 27.446536101500 0.08707127720290 9.3915529535800 0.25429452808400 4.0383294893100 0.39905401757300 1.6009168709700 0.21407101664500 0 3 1 0.0 1.0 1.7054277507900 1.00000000000000 0 4 4 12.0 1.0 110.49377437400 0.00811505378445 39.630353536100 0.06683109583970 16.779812879600 0.17883579435100 7.2324416140100 0.25971370007600 0 4 3 0.0 1.0 3.3139521251600 0.36825824883600 1.9037885021900 0.20056707370000 1.0126774856700 0.21701958899000 0 4 1 0.0 1.0 0.4439416617060 1.00000000000000 0 5 1 0.0 1.0 0.9000000000000 1.00000000000000 0 5 1 0.0 1.0 0.3000000000000 1.00000000000000 Optimized basis set for Tm3+ with g (+ more diffuse exponents optimized on TmO 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
269 17
INPUT
41. 0 1 1 1 1 1
31.144122 845.510743 0
18.092353 258.585239 0
11.469159 80.729059 0
23.605544 -48.701266 0
27.329781 -33.395496 0
0 0 5 2.0 1.0
91965.7410000 0.00005600000
13821.7180000 0.00042000000
3143.93930000 0.00201000000
882.034800000 0.00593100000
261.838200000 0.00967100000
0 0 3 2.0 1.0
35.9665962863 -0.13286112540
14.7044955717 0.71648525110
6.01175013330 -0.68483341500
0 0 1 2.0 1.0
2.45782927330 1.00000000000
0 0 1 0.0 1.0
1.00485293010 1.00000000000
0 0 1 0.0 1.0
0.41082162300 1.00000000000
0 2 6 6.0 1.0
1416.21160000 -0.00095591410
364.667740000 -0.00558525730
124.321620000 -0.01618171800
42.4521950000 -0.03655986800
14.7305450000 0.23712942000
5.44812450000 -0.30572341000
0 2 3 6.0 1.0
12.1118730617 0.53961538850
5.88624605720 0.36961137710
2.86065519920 0.75644078580
0 2 1 0.0 1.0
1.39024908050 1.00000000000
0 2 1 0.0 1.0
0.67564679110 1.00000000000
0 2 1 0.0 1.0
0.32835740930 1.00000000000
0 3 6 10.0 1.0
462.756300000 0.00159000000
140.268800000 0.01289200000
54.0389000000 0.05141600000
22.9937000000 0.11270300000
9.17440000000 0.29479100000
4.49850000000 0.44636800000
0 3 1 0.0 1.0
1.83793980000 1.00000000000
0 3 1 0.0 1.0
0.56836580000 1.00000000000
0 3 1 0.0 1.0
0.17576190000 1.00000000000
0 4 5 13.0 1.0
139.459200000 0.00598000000
50.4688000000 0.05373600000
22.6469000000 0.17238700000
10.3467000000 0.29555200000
4.71360000000 0.35243800000
0 4 1 0.0 1.0
1.87212552000 1.00000000000
0 4 1 0.0 1.0
0.55664100000 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