Uranium Basis-Sets:

U_ERD_SMALL_CORE_PP_4F_IN_VALENCE_NO_G_2017

292 9
INPUT
32. 0 1 1 1 1 1
16.41403869 536.51662778 0
9.060556060 169.54492465 0
8.831831980 142.61559837 0
7.018516290 60.393076020 0
12.80408844 -60.12998958 0
0 1 5 8.0 1.0
 132.2064581800 0.00879834510207 0.00776290852281
 37.33610139380 -0.1872477431370 0.00717782552104
 19.26573066530 1.22675064402000 0.04596306893760
 9.224026774080 -2.7862001760700 -0.2010053543030
 5.345461468910 0.43132725821900 -0.2687673331890
0 1 3 8.0 1.0
 7.735137647230 -0.2258244540310 0.07417472200970
 3.654777384150 0.62756804698400 0.51459079873100
 1.708809357910 0.58804580489000 0.38977848332600
0 1 2 0.0 1.0
 1.693544704950 -0.0156365315599 0.24628412067200
 0.595920396099 1.13156188914000 0.89462333515600
0 1 1 0.0 1.0
 0.229369950395 1.00000000000000 1.00000000000000
0 3 6 10.0 1.0
 24.41507032560 0.01369401389410
 9.414978185380 -0.0888491723628
 4.180750442590 0.26423683924900
 2.432240040110 0.46891528805900
 1.302118752660 0.29967683209200
 0.899698120499 0.06057909149410
0 3 1 0.0 1.0
 0.436608925521 1.00000000000000
0 4 4 3.0 1.0
 59.56384441810 0.00174597620125
 21.90609216440 0.01849169663460
 7.226494121370 0.01382798440130
 5.211316447300 0.26516191512100
0 4 3 0.0 1.0
 2.501108029420 0.32363682601300
 1.161137454010 0.35534187451100
 0.570817393518 0.26181577206100
0 4 1 0.0 1.0
 0.218084106801 1.00000000000000



Optimized basis set for U3+ without g (+ more diffuse exponents optimized on U2O3 hexagonal 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

U_ERD_SMALL_CORE_PP_4F_IN_VALENCE_2017

292 11
INPUT
32. 0 1 1 1 1 1
16.41403869 536.51662778 0
9.060556060 169.54492465 0
8.831831980 142.61559837 0
7.018516290 60.393076020 0
12.80408844 -60.12998958 0
0 1 5 8.0 1.0
 132.2064581800 0.00879834510207 0.00776290852281
 37.33610139380 -0.1872477431370 0.00717782552104
 19.26573066530 1.22675064402000 0.04596306893760
 9.224026774080 -2.7862001760700 -0.2010053543030
 5.345461468910 0.43132725821900 -0.2687673331890
0 1 3 8.0 1.0
 7.735137647230 -0.2258244540310 0.07417472200970
 3.654777384150 0.62756804698400 0.51459079873100
 1.708809357910 0.58804580489000 0.38977848332600
0 1 2 0.0 1.0
 1.693544704950 -0.0156365315599 0.24628412067200
 0.595920396099 1.13156188914000 0.89462333515600
0 1 1 0.0 1.0
 0.229369950395 1.00000000000000 1.00000000000000
0 3 6 10.0 1.0
 24.41507032560 0.01369401389410
 9.414978185380 -0.0888491723628
 4.180750442590 0.26423683924900
 2.432240040110 0.46891528805900
 1.302118752660 0.29967683209200
 0.899698120499 0.06057909149410
0 3 1 0.0 1.0
 0.436608925521 1.00000000000000
0 4 4 3.0 1.0
 59.56384441810 0.00174597620125
 21.90609216440 0.01849169663460
 7.226494121370 0.01382798440130
 5.211316447300 0.26516191512100
0 4 3 0.0 1.0
 2.501108029420 0.32363682601300
 1.161137454010 0.35534187451100
 0.570817393518 0.26181577206100
0 4 1 0.0 1.0
 0.218084106801 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 U3+ with g (+ more diffuse exponents optimized on U2O3 hexagonal 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

U_10s8p7d5f1g_SOC

292 31
STUTSC
0 0 1 2 1
  29520.834 1.
0 0 1 2 1
  4449.8874 1.
0 0 1 0 1
  1018.7754 1.
0 0 1 0 1
  289.5348 1.
0 0 1 0 1
  46.9990 1.
0 0 1 0 1
  23.9791 1.
0 0 1 0 1
  10.1441 1.
0 0 1 0 1
  2.7658 1.
0 0 1 0 1
  0.6151 1.
0 0 1 0 1
  0.2780 1.
0 2 1 6 1
  499.7488 1.
0 2 1 6 1
  114.0192 1.
0 2 1 0 1
  15.6492 1.
0 2 1 0 1
  7.9843 1.
0 2 1 0 1
  3.1325 1.
0 2 1 0 1
  1.6077 1.
0 2 1 0 1
  0.7061 1.
0 2 1 0 1
  0.3229 1.
0 3 1 10 1
  75.1703 1.
0 3 1 1 1
  20.7869 1.
0 3 1 0 1
  5.5167 1.
0 3 1 0 1
  2.6058 1.
0 3 1 0 1
  1.2781 1.
0 3 1 0 1
  0.5617 1.
0 3 1 0 1
  0.2135 1.
0 4 1 2 1
  8.1761 1.
0 4 1 0 1
  3.5111 1.
0 4 1 0 1
  1.6789 1.
0 4 1 0 1
  0.7604 1.
0 4 1 0 1
  0.3170 1.
0 5 1 0 1
  0.7604 1

Cite:

Cossard, A., Casassa, S., Gatti, C., Desmarais, J. K., & Erba, A. (2021). Topology of the electron density and of its Laplacian from periodic LCAO calculations on f-electron materials: The case of cesium uranyl chloride. Molecules, 26(14), 4227.

Cossard, A., Desmarais, J. K., Casassa, S., Gatti, C., & Erba, A. (2021). Charge density analysis of actinide compounds from the quantum theory of atoms in molecules and crystals. The journal of physical chemistry letters, 12(7), 1862-1868.

Desmarais, J. K., Erba, A., & Dovesi, R. (2018). Generalization of the Periodic LCAO Approach in the CRYSTAL Code to g-type Orbitals. Theoretical Chemistry Accounts, 137, 1-11.

Desmarais, J. K., Flament, J. P., Erba, A. (2020). Spin-orbit coupling in periodic systems with broken time-reversal symmetry: Formal and computational aspects. Physical Review B, 101(23), 235142.

Note: To be used with CRYSTAL23