Gadolinium Basis-Sets:


Gd_ECP_Doll_2008

264 26
INPUT
36. 0 1 1 1 1 0
 24.602151 637.200869 0
 16.889250 261.689601 0
 13.643358 106.856533 0
 24.126917 -50.683590 0
0 0 5 2.0 1.0 
 70672.982000        0.000135
 10580.420000        0.001006
 2467.219600        0.004605
 710.305500        0.013577
 223.693400        0.020915
0 0 1 2.0 1.0
 42.884500 1.0
0 0 1 2.0 1.0
 30.595200 1.0
0 0 1 2.0 1.0
 15.792300 1.0
0 0 1 0.0 1.0
 3.959800 1.0
0 0 1 0.0 1.0
 2.007700 1.0
0 0 1 0.0 1.0
 0.749400 1.0
0 0 1 0.0 1.0
 0.324100 1.0
0 0 1 0.0 1.0
 0.12     1.0
0 2 6 6.0 1.0
 4319.887900        0.000058
 1015.397000        0.000493
 323.725800        0.002388
 116.239400        0.007504
 29.201800        0.081145
 20.835300        -0.066154
0 2 1 6.0 1.0
 14.856800 1.0
0 2 1 0.0 1.0
 5.554100 1.0
0 2 1 0.0 1.0
 2.791800 1.0
0 2 1 0.0 1.0
 1.248200 1.0
0 2 1 0.0 1.0
 0.584300 1.0
0 2 1 0.0 1.0
 0.251200 1.0
0 2 1 0.0 1.0
 0.12    1.0
0 3 6 10.0 1.0
 406.099400        0.000655
 122.420500        0.005341
 46.367900        0.022180
 20.728900        0.029630
 7.977300        0.288270
 4.117500        0.449678
0 3 1 1.0 1.0
 2.078300        1.000000
0 3 1 0.0 1.0
 0.988800        1.000000
0 3 1 0.0 1.0
 0.338900        1.000000
0 3 1 0.0 1.0
 0.12            1.000000
0 4 5 7.0 1.0 
 128.705200        0.003970
 46.564700        0.038735
 20.888200        0.133958
 9.523300        0.262835
 4.347600        0.353911
0 4 1 0.0 1.0
 1.924100        1.000000
0 4 1 0.0 1.0
 0.792600        1.000000
0 4 1 0.0 1.0
 0.285500        1.000000

used in:

K. Doll, 
Electronic structure of GdN, and the influence of exact exchange, 
J. Phys.: Condens. Matter 20, 075214 (2008)


Gd_ERD_SMALL_CORE_PP_4F_IN_VALENCE_NO_G_2017

264 10
INPUT
36. 0 1 1 1 1 1
 24.602151 637.200869 0
 16.889250 261.689601 0
 13.643358 106.856533 0
 24.126917 -50.683590 0
 22.131887 -27.579630 0
0 1 5 8.0 1.0
 16558.82178440 0.000645997107804 -1.12000911838e-05
 8281.241814270 0.000456737868268 -1.15443727285e-05
 2428.055307600 0.004957200977550 -0.000279039727156
 686.9343502650 0.014754520214900 -0.001770821412680
 203.3273442580 0.023272000630700 -0.011218549383300
0 1 4 8.0 1.0
 58.59312787820 -0.04358445990370 0.0332206857579000
 31.37450772520 0.307726523258000 0.1134727368690000
 14.66781071180 -0.81384023087300 -0.753153463181000
 5.154353221900 -0.14585294630900 -0.102952329736000
0 1 3 0.0 1.0
 7.324626990620 -0.02628572881510 0.1309704451850000
 4.750191474880 0.867947304477000 0.4353834497150000
 2.394851856570 0.620814739348000 0.3782597584940000
0 1 2 0.0 1.0
 1.748069516900 -0.18922264531600 0.1926673942280000
 0.724554798716 1.442760719820000 0.9051984070640000
0 1 1 0.0 1.0
 0.291297374783 1.000000000000000 1.0000000000000000
0 3 7 10.0 1.0
 241.8557695170 0.001664378861840
 95.38901905500 0.007934096199710
 37.31028452020 0.033360200154700
 11.46968024070 0.109631922757000
 6.120347442000 0.420903140707000
 3.356448252970 0.363928472434000
 2.080067882430 0.243434996082000
0 3 1 0.0 1.0
 1.007109020984 1.000000000000000
0 4 4 7.0 1.0
 92.08046827710 0.007549697051550
 33.86221461070 0.060555558750800
 14.28080916500 0.168094391859000
 6.210178574470 0.266032200486000
0 4 3 0.0 1.0
 2.908308038960 0.403786353963000
 1.554949827380 0.288405917751000
 0.770540575731 0.215866476748000
0 4 1 0.0 1.0
 0.374168528890 1.000000000000000


Optimized basis set for Gd3+ without g (+ more diffuse exponents optimized on GdO 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


Gd_ERD_SMALL_CORE_PP_4F_IN_VALENCE_2017

264 12
INPUT
36. 0 1 1 1 1 1
 24.602151 637.200869 0
 16.889250 261.689601 0
 13.643358 106.856533 0
 24.126917 -50.683590 0
 22.131887 -27.579630 0
0 1 5 8.0 1.0
 16558.82178440 0.000645997107804 -1.12000911838e-05
 8281.241814270 0.000456737868268 -1.15443727285e-05
 2428.055307600 0.004957200977550 -0.000279039727156
 686.9343502650 0.014754520214900 -0.001770821412680
 203.3273442580 0.023272000630700 -0.011218549383300
0 1 4 8.0 1.0
 58.59312787820 -0.04358445990370 0.0332206857579000
 31.37450772520 0.307726523258000 0.1134727368690000
 14.66781071180 -0.81384023087300 -0.753153463181000
 5.154353221900 -0.14585294630900 -0.102952329736000
0 1 3 0.0 1.0
 7.324626990620 -0.02628572881510 0.1309704451850000
 4.750191474880 0.867947304477000 0.4353834497150000
 2.394851856570 0.620814739348000 0.3782597584940000
0 1 2 0.0 1.0
 1.748069516900 -0.18922264531600 0.1926673942280000
 0.724554798716 1.442760719820000 0.9051984070640000
0 1 1 0.0 1.0
 0.291297374783 1.000000000000000 1.0000000000000000
0 3 7 10.0 1.0
 241.8557695170 0.001664378861840
 95.38901905500 0.007934096199710
 37.31028452020 0.033360200154700
 11.46968024070 0.109631922757000
 6.120347442000 0.420903140707000
 3.356448252970 0.363928472434000
 2.080067882430 0.243434996082000
0 3 1 0.0 1.0
 1.007109020984 1.000000000000000
0 4 4 7.0 1.0
 92.08046827710 0.007549697051550
 33.86221461070 0.060555558750800
 14.28080916500 0.168094391859000
 6.210178574470 0.266032200486000
0 4 3 0.0 1.0
 2.908308038960 0.403786353963000
 1.554949827380 0.288405917751000
 0.770540575731 0.215866476748000
0 4 1 0.0 1.0
 0.374168528890 1.000000000000000
0 5 1 0.0 1.0
 0.900000000000 1.000000000000000
0 5 1 0.0 1.0
 0.300000000000 1.000000000000000


Optimized basis set for Gd3+ with g (+ more diffuse exponents optimized on GdO 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

See also:

Gadolinium