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