Lanthanum Basis-Sets:


La_9761111sp-631d_Towler_1996

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

La_ECP_Heifets_2004

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)


La_ECP_Heifets_2013_no_f

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


La_ECP_Heifets_2013

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