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