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




Lu_pob_TZVP_rev2

271 17

INPUT

43. 0 1 1 1 1 1

35.162097 989.995584 0

19.464402 278.865652 0

10.006865 71.009178  0

23.517932 -47.405890 0

29.412238 -35.557146 0

0 0 5 2.0 1.0

      95169.7670000      0.00002200000

      15488.4030000      0.00014500000

      3776.23350000      0.00065100000

      1079.05010000      0.00203800000

      268.953800000      0.00512700000

0 0 3 2.0 1.0  

      40.0851115671     -0.14243705220

      16.7447894751      0.71793451110

      6.99481587070     -0.68138221580

0 0 1 2.0 1.0  

      2.92195068420      1.00000000000

0 0 1 0.0 1.0  

      1.22058907040      1.00000000000

0 0 1 0.0 1.0  

      0.50987776310      1.00000000000

0 2 6 6.0 1.0  

      1500.53173130     -0.00101925700

      382.397489370     -0.00594762120

      132.999696280     -0.01626516090

      46.1100324190     -0.03562384580

      15.5835290110      0.23709171070

      5.78566770220     -0.30670977840

0 2 3 6.0 1.0  

      13.2093801641      0.56044904210

      6.34919554450      0.40061288820

      3.05179225380      0.72484907740

0 2 1 0.0 1.0  

      1.46686866000      1.00000000000

0 2 1 0.0 1.0  

      0.70506230000      1.00000000000

0 2 1 0.0 1.0  

      0.33889390400      1.00000000000

0 3 6 10.0 1.0  

      484.527500000      0.00228600000

      146.665500000      0.01862900000

      56.3779000000      0.07408800000

      23.6711000000      0.16155400000

      9.44010000000      0.30809100000

      4.37120000000      0.44833400000

0 3 1 1.0 1.0  

      1.86574235150      1.00000000000

0 3 1 0.0 1.0  

      0.63238834800      1.00000000000

0 3 1 0.0 1.0  

      0.16434632830      1.00000000000

0 4 5 14.0 1.0  

      175.155900000      0.00410200000

      62.8909000000      0.03908600000

      28.3624000000      0.14704400000

      13.2478000000      0.27109200000

      6.14400000000      0.34566500000

0 4 1 0.0 1.0  

      2.52027411000      1.00000000000

0 4 1 0.0 1.0  

      0.81050133000      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