Gadolinium Basis-Sets:
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" submittedSee also:
264 17
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 0 5 2.0 1.0
70672.9820000 0.00013500000
10580.4200000 0.00100600000
2467.21960000 0.00460500000
710.305500000 0.01357700000
223.693400000 0.02091500000
0 0 3 2.0 1.0
29.9711908328 -0.17678077880
12.7277554910 0.76173703920
5.40504916010 -0.62330188460
0 0 1 2.0 1.0
2.29534236760 1.00000000000
0 0 1 0.0 1.0
0.97475460970 1.00000000000
0 0 1 0.0 1.0
0.41394545870 1.00000000000
0 2 6 6.0 1.0
1547.51768280 -0.00027484380
341.043553630 -0.00220275190
100.448088110 -0.00749933300
25.6387242000 -0.07563291190
15.8976303160 0.24448929000
3.56433086470 -0.26400163000
0 2 3 6.0 1.0
7.77881762200 0.55870406360
3.86851600440 0.67900264680
1.92386771400 0.47624066910
0 2 1 0.0 1.0
0.95676661980 1.00000000000
0 2 1 0.0 1.0
0.47581356970 1.00000000000
0 2 1 0.0 1.0
0.23662881680 1.00000000000
0 3 6 10.0 1.0
406.099400000 0.00065500000
122.420500000 0.00534100000
46.3679000000 0.02218000000
20.7289000000 0.02963000000
7.97730000000 0.28827000000
4.11750000000 0.44967800000
0 3 1 0.0 1.0
1.86303910000 1.00000000000
0 3 1 0.0 1.0
0.59182520000 1.00000000000
0 3 1 0.0 1.0
0.18185580000 1.00000000000
0 4 5 8.0 1.0
128.705200000 0.00397000000
46.5647000000 0.03873500000
20.8882000000 0.13395800000
9.52330000000 0.26283500000
4.34760000000 0.35391100000
0 4 1 0.0 1.0
1.76178097000 1.00000000000
0 4 1 0.0 1.0
0.57925767000 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