Lutetium Basis-Sets:


Lu_ERD_SMALL_CORE_PP_4F_IN_VALENCE_NO_G_2017

271 9
INPUT
43. 0 1 1 1 1 1
 35.162097 989.995584 0
 19.464402 278.865652 0
 10.006865 71.0091780 0
 23.517932 -47.405890 0
 29.412238 -35.557146 0
0 1 5 8.0 1.0
 439.8390355250 0.00680472990660 0.0422466751158
 110.4984796020 -0.0446336640589 0.1316698194080
 42.33038166910 0.49091107188800 0.1894704763670
 19.72549255510 -0.8523681074640 -0.971116169256
 11.59213205030 -0.8232888252570 -2.891066747620
0 1 3 8.0 1.0
 17.68686511200 -0.3363103034730 0.1157792571330
 9.119458315470 0.77955588461000 0.4765814304770
 3.545805215460 0.68702907762800 0.3062673141050
0 1 2 0.0 1.0
 2.955817533140 -0.3976746328720 0.2147711325470
 1.022594906850 1.24478088056000 0.9541201732640
0 1 1 0.0 1.0
 0.396456895637 1.00000000000000 1.0000000000000
0 3 6 10.0 1.0
 232.8706296890 0.00517561606547
 106.4218686740 0.01947857043410
 40.84386172660 0.08540496016560
 15.61574991380 0.15451523351500
 6.682833574610 0.27315711440600
 3.325775395300 0.27180557177100
0 3 1 0.0 1.0
 1.388689481122 1.00000000000000
0 4 4 14.0 1.0
 116.9849375030 0.00852149754834
 41.62607135790 0.06939866431530
 17.69128068630 0.18249746137200
 7.634050106190 0.25967401674100
0 4 3 0.0 1.0
 3.464599629270 0.33805952413500
 2.072551263780 0.15107557723800
 1.136363990290 0.21047344510100
0 4 1 0.0 1.0
 0.469631969786 1.00000000000000



Optimized basis set for Lu3+ without g (+ more diffuse exponents optimized on LuO 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


Lu_ERD_SMALL_CORE_PP_4F_IN_VALENCE_2017

271 11
INPUT
43. 0 1 1 1 1 1
 35.162097 989.995584 0
 19.464402 278.865652 0
 10.006865 71.0091780 0
 23.517932 -47.405890 0
 29.412238 -35.557146 0
0 1 5 8.0 1.0
 439.8390355250 0.00680472990660 0.0422466751158
 110.4984796020 -0.0446336640589 0.1316698194080
 42.33038166910 0.49091107188800 0.1894704763670
 19.72549255510 -0.8523681074640 -0.971116169256
 11.59213205030 -0.8232888252570 -2.891066747620
0 1 3 8.0 1.0
 17.68686511200 -0.3363103034730 0.1157792571330
 9.119458315470 0.77955588461000 0.4765814304770
 3.545805215460 0.68702907762800 0.3062673141050
0 1 2 0.0 1.0
 2.955817533140 -0.3976746328720 0.2147711325470
 1.022594906850 1.24478088056000 0.9541201732640
0 1 1 0.0 1.0
 0.396456895637 1.00000000000000 1.0000000000000
0 3 6 10.0 1.0
 232.8706296890 0.00517561606547
 106.4218686740 0.01947857043410
 40.84386172660 0.08540496016560
 15.61574991380 0.15451523351500
 6.682833574610 0.27315711440600
 3.325775395300 0.27180557177100
0 3 1 0.0 1.0
 1.388689481122 1.00000000000000
0 4 4 14.0 1.0
 116.9849375030 0.00852149754834
 41.62607135790 0.06939866431530
 17.69128068630 0.18249746137200
 7.634050106190 0.25967401674100
0 4 3 0.0 1.0
 3.464599629270 0.33805952413500
 2.072551263780 0.15107557723800
 1.136363990290 0.21047344510100
0 4 1 0.0 1.0
 0.469631969786 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 set for Lu3+ with g (+ more diffuse exponents optimized on LuO 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