Holmium Basis-Sets:
Ho_ERD_SMALL_CORE_PP_4F_IN_VALENCE_NO_G_2017
267 9 INPUT 39. 0 1 1 1 1 1 28.397257 755.703136 0 17.438633 253.551998 0 12.434212 89.6356770 0 25.387010 -55.482036 0 25.188501 -30.991125 0 0 1 5 8.0 1.0 366.5180120890 0.01280692717100 0.0175785712506 98.91834536550 -0.0409891058535 0.0507751949115 33.57188505300 0.62412476209300 0.1384171905600 16.28310871490 -1.8191178258300 -0.597993203440 5.852052096070 0.58272520379200 -1.140499685720 0 1 3 8.0 1.0 12.82639144320 -0.1055052494040 0.0429430135311 5.847207352690 0.50852133857700 0.6147033137340 2.847792365080 0.97996737178100 0.3090717031400 0 1 2 0.0 1.0 3.995720387960 0.84734759129000 0.2107779266670 0.990055329099 1.14351138537000 0.7239676034300 0 1 1 0.0 1.0 0.367765111839 1.00000000000000 1.0000000000000 0 3 6 10.0 1.0 138.6682638490 0.00883244017337 41.87381000540 0.04269390611300 15.99520666790 0.07593010526790 7.725650266550 0.20991566526500 4.887974139790 0.21635998225500 2.769669561580 0.26844024993900 0 3 1 0.0 1.0 1.216937697896 1.00000000000000 0 4 4 10.0 1.0 101.9626601730 0.00846376190440 37.26000083080 0.06654388224230 15.70656126010 0.17550720415900 6.764321276680 0.26329040637300 0 4 3 0.0 1.0 3.109153367600 0.39592444923000 1.653173320550 0.26088793952900 0.826122405831 0.20250078091600 0 4 1 0.0 1.0 0.403632092503 1.00000000000000 Optimized basis set for Ho3+ without g (+ more diffuse exponents optimized on HoO 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
Ho_ERD_SMALL_CORE_PP_4F_IN_VALENCE_2017
267 11 INPUT 39. 0 1 1 1 1 1 28.397257 755.703136 0 17.438633 253.551998 0 12.434212 89.6356770 0 25.387010 -55.482036 0 25.188501 -30.991125 0 0 1 5 8.0 1.0 366.5180120890 0.01280692717100 0.0175785712506 98.91834536550 -0.0409891058535 0.0507751949115 33.57188505300 0.62412476209300 0.1384171905600 16.28310871490 -1.8191178258300 -0.597993203440 5.852052096070 0.58272520379200 -1.140499685720 0 1 3 8.0 1.0 12.82639144320 -0.1055052494040 0.0429430135311 5.847207352690 0.50852133857700 0.6147033137340 2.847792365080 0.97996737178100 0.3090717031400 0 1 2 0.0 1.0 3.995720387960 0.84734759129000 0.2107779266670 0.990055329099 1.14351138537000 0.7239676034300 0 1 1 0.0 1.0 0.367765111839 1.00000000000000 1.0000000000000 0 3 6 10.0 1.0 138.6682638490 0.00883244017337 41.87381000540 0.04269390611300 15.99520666790 0.07593010526790 7.725650266550 0.20991566526500 4.887974139790 0.21635998225500 2.769669561580 0.26844024993900 0 3 1 0.0 1.0 1.216937697896 1.00000000000000 0 4 4 10.0 1.0 101.9626601730 0.00846376190440 37.26000083080 0.06654388224230 15.70656126010 0.17550720415900 6.764321276680 0.26329040637300 0 4 3 0.0 1.0 3.109153367600 0.39592444923000 1.653173320550 0.26088793952900 0.826122405831 0.20250078091600 0 4 1 0.0 1.0 0.403632092503 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 Ho3+ with g (+ more diffuse exponents optimized on HoO 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
267 17
INPUT
39. 0 1 1 1 1 1
28.397257 755.703136 0
17.438633 253.551998 0
12.434212 89.635677 0
25.387010 -55.482036 0
25.188501 -30.991125 0
0 0 5 2.0 1.0
86373.9550000 0.00007800000
13014.2000000 0.00058800000
2974.24170000 0.00280100000
840.771000000 0.00836400000
258.122300000 0.01341900000
0 0 3 2.0 1.0
32.6808024198 -0.14996959060
13.7723363668 0.72598631630
5.80393487780 -0.67115794750
0 0 1 2.0 1.0
2.44589292400 1.00000000000
0 0 1 0.0 1.0
1.03074764300 1.00000000000
0 0 1 0.0 1.0
0.43437743870 1.00000000000
0 2 6 6.0 1.0
1332.98630820 -0.00069886750
314.406879310 -0.00474434150
97.9117194350 -0.01416471110
27.9099616030 -0.06765892740
16.5450973110 0.23908917080
3.93315681070 -0.28419452940
0 2 3 6.0 1.0
10.8744195965 0.59929691950
5.19753937200 0.64188427340
2.48421676970 0.47835946930
0 2 1 0.0 1.0
1.18735665430 1.00000000000
0 2 1 0.0 1.0
0.56750918100 1.00000000000
0 2 1 0.0 1.0
0.27124678110 1.00000000000
0 3 6 10.0 1.0
454.440400000 0.00106500000
137.412300000 0.00875400000
52.6936000000 0.03589600000
22.6037000000 0.07684800000
8.78080000000 0.29227300000
4.37520000000 0.45709200000
0 3 1 0.0 1.0
1.91491899210 1.00000000000
0 3 1 0.0 1.0
0.57894073860 1.00000000000
0 3 1 0.0 1.0
0.17498807210 1.00000000000
0 4 5 11.0 1.0
136.467800000 0.00523000000
49.5692000000 0.04844900000
22.2471000000 0.15620800000
10.1359000000 0.28238400000
4.61860000000 0.35388100000
0 4 1 0.0 1.0
1.82340225000 1.00000000000
0 4 1 0.0 1.0
0.54729522000 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