Lanthanum Basis-Sets:
57 10
0 0 9 2.0 1.0
5466346.5 0.0000487
793978.0 0.000403
171448.0 0.002310
44597.4 0.011100
12964.8 0.046
4141.92 0.1533
1476.39 0.3473
589.139 0.4339
248.08 0.2063
0 1 7 8.0 1.0
16031.7 -0.00037 0.00111
3742.77 -0.00629 0.00997
1165.38 -0.0515 0.0574
421.229 -0.1462 0.2169
173.294 0.0772 0.4582
81.3786 0.6067 0.4778
39.822 0.5197 0.241
0 1 6 8.0 1.0
412.647 0.00653 -0.012400
153.798 -0.021 -0.077
62.6774 -0.3186 -0.0082
28.6625 -0.0991 0.8707
13.8388 0.857 1.4362
6.8213 0.4321 0.5764
0 3 6 10.0 1.0
457.627 0.015
135.973 0.1052
51.0043 0.3295
21.368 0.4739
9.8229 0.2641
4.8497 0.0446
0 1 3 8.0 1.0
10.5834 0.53 -0.1348
6.5736 0.3373 0.3206
3.0748 0.0398 0.4518
0 3 3 10.0 1.0
8.9453 0.2225
3.6796 0.588
1.554 0.4048
0 3 1 1.0 1.0
0.6145 1.0
0 1 3 8.0 1.0
7.6157 0.2651 0.0281
2.7531 0.8808 0.3278
1.3323 0.4515 0.2509
0 1 1 2.0 1.0
0.5917 1.0 1.0
0 1 1 0.0 1.0
0.2537 1.0 1.0
Title: Lanthanum La3+ all-electron
Author: M.D. Towler
When: May 1996
Use: Optimized in free ion. Tested by MDT in La2CuO4 and La1-xCaxMnO3
257 4 HAYWSC 0 1 4 8.0 1.0 14.683106378 -0.002299267 -0.001255610 4.555053782 0.042230707 0.001376938 1.309599879 0.054322099 -0.326200098 1.292413209 -0.80 0.25 0 1 1 2.0 1.0 0.668647836 1.0 1.0 0 1 1 0.0 1.0 0.254637078 1.0 1.0 0 3 1 1.0 1.0 0.363426121 1.0 Used in: R. A. Evarestov, E. A. Kotomin, Yu. A. Mastrikov, D. Gryaznov, E. Heifets, and J. Maier Comparative density-functional LCAO and plane-wave calculations of LaMnO3 surface PHYSICAL REVIEW B 72, 214411 (2005)
257 9 INPUT 11. 0 2 2 2 1 0 3.309900 91.932177 0 1.655000 -3.788764 0 2.836800 63.759486 0 1.418400 -0.647958 0 2.021300 36.116173 0 1.010700 0.219114 0 4.028600 -36.010016 0 0 0 4 2.0 1. 5.697401472 -0.110664589 3.624280666 0.658589150 2.274879701 -1.012190742 0.483542151 0.9731 0 0 1 1.0 1. 0.447389542 1.0 0 0 1 0.0 1. 0.220245384 1.0 0 2 4 6.0 1. 7.705634856 -0.002962756 3.170832263 0.309798991 2.536504615 -0.504327765 0.548361987 0.5327 0 2 1 0.0 1. 0.588306089 1.0 0 2 1 0.0 1. 0.220428548 1.0 0 3 4 2.0 1. 2.907881959 0.028652985 2.052341213 -0.085211690 0.598339982 0.142846437 0.382844739 0.3936 0 3 1 0.0 1. 0.207868629 1.0 0 3 1 0.0 1. 0.122187582 1.0 E. Heifets, E. A. Kotomin, A. A. Bagaturyants, J. Maier Ab Initio Study of BiFeO3: Thermodynamic Stability Conditions J. Phys. Chem. Lett. 6 (2015) 2847-2851 E. Heifets, E. A. Kotomin, A. A. Bagaturyants, J. Maier, Thermodynamic stability of stoichiometric LaFeO3 and BiFeO3: a hybrid DFT study Phys.Chem.Chem.Phys., 2017, 19, 3738-3755
257 11 INPUT 11. 0 2 2 2 1 0 3.309900 91.932177 0 1.655000 -3.788764 0 2.836800 63.759486 0 1.418400 -0.647958 0 2.021300 36.116173 0 1.010700 0.219114 0 4.028600 -36.010016 0 0 0 4 2.0 1. 5.709410629 -0.120229541 3.687094374 0.655595244 2.253480154 -1.022381135 0.488542737 0.9731 0 0 1 1.0 1. 0.462437708 1.0 0 0 1 0.0 1. 0.223668563 1.0 0 2 4 6.0 1. 7.752729395 -0.003027328 3.146074751 0.317460632 2.557021445 -0.497814385 0.548052504 0.5327 0 2 1 0.0 1. 0.629793673 1.0 0 2 1 0.0 1. 0.221976845 1.0 0 3 4 2.0 1. 3.103559366 0.028246168 2.096736059 -0.085953662 0.595536799 0.135775152 0.398907967 0.3936 0 3 1 0.0 1. 0.228167649 1.0 0 3 1 0.0 1. 0.125418324 1.0 0 4 1 0.0 1. 3.621133775 1.0 0 4 1 0.0 1. 0.637270021 1.0 E. Heifets, E. A. Kotomin, A. A. Bagaturyants, J. Maier Ab Initio Study of BiFeO3: Thermodynamic Stability Conditions J. Phys. Chem. Lett. 6 (2015) 2847-2851 E. Heifets, E. A. Kotomin, A. A. Bagaturyants, J. Maier, Thermodynamic stability of stoichiometric LaFeO3 and BiFeO3: a hybrid DFT study Phys.Chem.Chem.Phys., 2017, 19, 3738-3755
La_ERD_SMALL_CORE_PP_4F_IN_VALENCE_NO_G_2017
257 9 INPUT 29. 0 1 1 1 1 1 19.441418 585.201953 0 16.016353 330.109510 0 15.128259 186.058232 0 23.103875 -49.433352 0 15.639020 -20.123020 0 0 1 5 8. 1.0 97.95262084280 0.00664668921619 0.000923761114846 39.55214247350 -0.1459813718570 -0.00729284552552 23.97017778920 0.57810006070500 0.081425371830200 11.85740919890 -1.0186829751000 -0.40538145972300 6.438530290780 0.03290798243030 -0.00259240592132 0 1 3 8. 1.0 6.491774496290 -0.2488833568250 0.220507576173000 3.088908182710 0.97949006539900 0.713781575207000 1.499950095730 0.48987232321500 0.344215276977000 0 1 2 0. 1.0 0.712289222782 0.38628059352900 0.580226161594000 0.359414281925 1.04968089631000 0.670830455538000 0 1 1 0. 1.0 0.163747687780 1.00000000000000 1.000000000000000 0 3 6 10.0 1.0 41.87762196700 0.00468427171242 14.19264834340 -0.0567808984431 6.320390895790 0.19621389476400 3.461125891660 0.33499560739600 1.905928163700 0.30565087239500 0.958098962316 0.12120133810700 0 3 1 0.0 1.0 0.447472653895 1.00000000000000 0 4 4 0. 1.0 83.87985916780 0.00499986278600 30.46203855070 0.04398003554200 13.09369685760 0.13498950420400 5.923866671350 0.26698510248000 0 4 3 0. 1.0 2.588774387190 0.34780644794100 1.124546778570 0.33150644794100 0.558207237330 0.22101734777000 0 4 1 0. 1.0 0.218170597000 1.00000000000000 Optimised basis for La3+ in its hexagonal periodic structure La2O3 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
La_ERD_SMALL_CORE_PP_4F_IN_VALENCE_2017
257 11 INPUT 29. 0 1 1 1 1 1 19.441418 585.201953 0 16.016353 330.109510 0 15.128259 186.058232 0 23.103875 -49.433352 0 15.639020 -20.123020 0 0 1 5 8. 1.0 97.95262084280 0.00664668921619 0.000923761114846 39.55214247350 -0.1459813718570 -0.00729284552552 23.97017778920 0.57810006070500 0.081425371830200 11.85740919890 -1.0186829751000 -0.40538145972300 6.438530290780 0.03290798243030 -0.00259240592132 0 1 3 8. 1.0 6.491774496290 -0.2488833568250 0.220507576173000 3.088908182710 0.97949006539900 0.713781575207000 1.499950095730 0.48987232321500 0.344215276977000 0 1 2 0. 1.0 0.712289222782 0.38628059352900 0.580226161594000 0.359414281925 1.04968089631000 0.670830455538000 0 1 1 0. 1.0 0.163747687780 1.00000000000000 1.000000000000000 0 3 6 10.0 1.0 41.87762196700 0.00468427171242 14.19264834340 -0.0567808984431 6.320390895790 0.19621389476400 3.461125891660 0.33499560739600 1.905928163700 0.30565087239500 0.958098962316 0.12120133810700 0 3 1 0.0 1.0 0.447472653895 1.00000000000000 0 4 4 0. 1.0 83.87985916780 0.00499986278600 30.46203855070 0.04398003554200 13.09369685760 0.13498950420400 5.923866671350 0.26698510248000 0 4 3 0. 1.0 2.588774387190 0.34780644794100 1.124546778570 0.33150644794100 0.558207237330 0.22101734777000 0 4 1 0. 1.0 0.218170597000 1.00000000000000 0 5 1 0. 1.0 0.900000000000 1.00000000000000 0 5 1 0. 1.0 0.300000000000 1.00000000000000 Optimised basis for La3+ in its hexagonal periodic structure La2O3 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
257 11
INPUT
11. 0 2 2 2 1 0
3.309900 91.932177 0
1.655000 -3.788764 0
2.836800 63.759486 0
1.418400 -0.647958 0
2.021300 36.116173 0
1.010700 0.219114 0
4.028600 -36.010016 0
0 0 2 2.0 1.0
5.08739900000 -0.44174952534
4.27097800000 0.85812466843
0 0 1 2 1.0
2.22155251000 1.00000000000
0 0 1 0 1.0
0.85609540000 1.00000000000
0 0 1 0 1.0
0.28383613000 1.00000000000
0 2 4 6.0 1.0
6.00000000000 -0.01139796092
3.68081916150 0.14675038550
2.32654620810 -0.35581819167
0.64342629633 0.45834955229
0 2 1 0 1.0
0.32461427000 1.00000000000
0 2 1 0 1.0
0.17683631000 1.00000000000
0 3 3 1 1.0
1.26752880180 -0.17569274035
0.89395340284 0.25139922933
0.33095767339 0.44603267053
0 3 1 0 1.0
0.57911707000 1.00000000000
0 3 1 0 1.0
0.15006509000 1.00000000000
0 4 1 0 1.0
0.45683000000 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