Europium Basis-Sets:
263 9 INPUT 10. 0 2 2 2 1 0 5.185200 172.797896 0 2.592600 -10.092260 0 4.358800 111.315027 0 2.179400 -3.402558 0 2.890200 41.867729 0 1.445100 -1.287433 0 5.398800 -63.601050 0 0 0 3 2.0 1.0 0.84506783E+01 -0.15745260E+00 0.56337856E+01 0.65355733E+00 0.31983520E+01 -0.97256901E+00 0 0 1 2.0 1.0 0.57333764E+00 1.00000 0 0 1 0.0 1.0 0.25204410E+00 1.00000 0 2 3 6.0 1.0 0.47756430E+01 0.12744816E+00 0.31837620E+01 -0.32318680E+00 0.85201219E+00 0.37537826E+00 0 2 1 0.0 1.0 0.40637327E+00 1.00000 0 2 1 0.0 1.0 0.18427009E+00 1.00000 0 3 2 0.0 1.0 0.22504355E+01 -0.53669774E-01 0.13237856E+01 0.72377746E-01 0 3 1 0.0 1.0 0.51376431E+00 1.00000 0 3 1 0.0 1.0 0.15000000E+00 1.00000 Suggested for Eu2+ See CRYSTAL Tutorials web site: M. Hulsen and M. Dolg "Application of 4f-in-core pseudopotentials for the lanthanides in CRYSTAL calculations"
263 9 input 11. 0 2 2 2 1 0 4.742100 125.972804 0 2.371100 -5.265472 0 4.059200 86.395920 0 2.029600 -1.042461 0 2.840700 40.156495 0 1.420400 -0.099115 0 5.883800 -68.468426 0 0 0 3 2.0 1.0 0.42476552E+01 0.44177464E+00 0.24986207E+01 -0.12962585E+01 0.14084360E+01 0.55703102E+00 0 0 1 2.0 1.0 0.45061341E+00 1.00000 0 0 1 0.0 1.0 0.15000000E+00 1.00000 0 2 3 6.0 1.0 0.51240683E+01 0.79352737E-01 0.30141578E+01 -0.27933390E+00 0.80844371E+00 0.50700272E+00 0 2 1 0.0 1.0 0.36013797E+00 1.00000 0 2 1 0.0 1.0 0.15000000E+00 1.00000 0 3 2 1.0 1.0 0.19803677E+01 -0.83310504E-01 0.10794441E+01 0.19325096E+00 0 3 1 0.0 1.0 0.41140955E+00 1.00000 0 3 1 0.0 1.0 0.15000000E+00 1.00000 Suggested for Eu3+ See CRYSTAL Tutorials web site: M. Hulsen and M. Dolg "Application of 4f-in-core pseudopotentials for the lanthanides in CRYSTAL calculations"
Eu_ERD_SMALL_CORE_PP_4F_IN_VALENCE_NO_G_2017
263 10 INPUT 35. 0 1 1 1 1 1 23.471384 607.659331 0 16.772479 264.385476 0 13.981343 115.381375 0 23.962888 -49.400794 0 21.232458 -26.748273 0 0 1 5 8.0 1.0 11139.84312770 0.034189314730100 -0.0443843576060 4258.463797120 0.067168735446300 -0.0752956710579 1173.897523200 0.359776363878000 -1.6953156546700 453.7995315030 0.379235993992000 -1.9395660519900 202.0105897130 0.808377801198000 -19.552650748900 0 1 4 8.0 1.0 52.90485255500 -0.07453091855310 0.02200029791600 31.13303513790 0.402845026762000 0.08662705604070 14.26077952670 -0.85119867131500 -0.6853554935570 6.365721798770 -0.40185537394000 -0.8179752459550 0 1 3 0.0 1.0 10.49721977690 -0.18831321181200 0.05045325291700 5.508499691150 0.658462345323000 0.43946265646400 2.464400819760 0.541931539194000 0.27161481954200 0 1 2 0.0 1.0 1.685948660510 -0.30958365829400 0.12146460920100 0.760902984617 1.152330029390000 0.92902097997600 0 1 1 0.0 1.0 0.303357843585 1.000000000000000 1.00000000000000 0 3 7 10.0 1.0 284.4680975010 0.000754415414559 90.20817909260 0.005181541556530 35.60435848450 0.017152860028300 9.201822566740 0.105352990935000 5.628654817860 0.265219447536000 3.109287431540 0.299216405059000 1.679083668450 0.159126926837000 0 3 1 0.0 1.0 0.793543465393 1.000000000000000 0 4 4 6.0 1.0 89.49243233570 0.007227412546450 32.99348735550 0.058277486439200 13.97581025880 0.164334332219000 6.139669454590 0.266427529884000 0 4 3 0.0 1.0 2.897644939150 0.391892956180000 1.513633242750 0.298338919536000 0.736825345506 0.213363974797000 0 4 1 0.0 1.0 0.374521835166 1.000000000000000 Optimized basis set for Eu3+ without g (+ more diffuse exponents optimized on EuO 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
Eu_ERD_SMALL_CORE_PP_4F_IN_VALENCE_2017
263 12 INPUT 35. 0 1 1 1 1 1 23.471384 607.659331 0 16.772479 264.385476 0 13.981343 115.381375 0 23.962888 -49.400794 0 21.232458 -26.748273 0 0 1 5 8.0 1.0 11139.84312770 0.034189314730100 -0.0443843576060 4258.463797120 0.067168735446300 -0.0752956710579 1173.897523200 0.359776363878000 -1.6953156546700 453.7995315030 0.379235993992000 -1.9395660519900 202.0105897130 0.808377801198000 -19.552650748900 0 1 4 8.0 1.0 52.90485255500 -0.07453091855310 0.02200029791600 31.13303513790 0.402845026762000 0.08662705604070 14.26077952670 -0.85119867131500 -0.6853554935570 6.365721798770 -0.40185537394000 -0.8179752459550 0 1 3 0.0 1.0 10.49721977690 -0.18831321181200 0.05045325291700 5.508499691150 0.658462345323000 0.43946265646400 2.464400819760 0.541931539194000 0.27161481954200 0 1 2 0.0 1.0 1.685948660510 -0.30958365829400 0.12146460920100 0.760902984617 1.152330029390000 0.92902097997600 0 1 1 0.0 1.0 0.303357843585 1.000000000000000 1.00000000000000 0 3 7 10.0 1.0 284.4680975010 0.000754415414559 90.20817909260 0.005181541556530 35.60435848450 0.017152860028300 9.201822566740 0.105352990935000 5.628654817860 0.265219447536000 3.109287431540 0.299216405059000 1.679083668450 0.159126926837000 0 3 1 0.0 1.0 0.793543465393 1.000000000000000 0 4 4 6.0 1.0 89.49243233570 0.007227412546450 32.99348735550 0.058277486439200 13.97581025880 0.164334332219000 6.139669454590 0.266427529884000 0 4 3 0.0 1.0 2.897644939150 0.391892956180000 1.513633242750 0.298338919536000 0.736825345506 0.213363974797000 0 4 1 0.0 1.0 0.374521835166 1.000000000000000 0 5 1 0. 1.0 0.900000000000 1.000000000000000 0 5 1 0. 1.0 0.300000000000 1.000000000000000 Optimized basis set for Eu3+ with g (+ more diffuse exponents optimized on EuO 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
Eu_ERD_SMALL_CORE_PP_4F_IN_VALENCE_2021
263 17 INPUT 35. 0 1 1 1 1 1 23.471384 607.659331 0 16.772479 264.385476 0 13.981343 115.381375 0 23.962888 -49.400794 0 21.232458 -26.748273 0 0 1 5 8. 1 10448.71985330 0.036549257283700 -0.0443486060273 3994.265871780 0.071977049273800 -0.0752519153515 1101.068140350 0.381772665193000 -1.8760604774200 425.6455068440 0.378851656621000 -1.9418492753000 189.4777184160 0.798766015885000 -19.552250748600 0 1 4 8. 1 53.69231184620 -0.08193955729630 0.01797434764320 31.87028388890 0.406526197176000 0.09222976563240 14.53871709480 -0.85266939695500 -0.6697586069890 6.466062030040 -0.43824385659000 -0.5783320298180 0 1 3 0. 1.0 10.29292041920 -0.17812548076400 0.05365454434910 5.510253156320 0.685813614154000 0.42747439016900 2.694862799090 0.539002766705000 0.27343551623900 0 1 2 0. 1. 2.019735033010 -0.26687291902600 0.19641626612700 1.004919031950 1.095858614750000 0.89058383780300 0 1 1 0. 1. 0.447455385520 1.000000000000000 1.00000000000000 0 1 1 0. 1. 0.18 1. 1. 0 3 7 10.0 1.0 301.7763766150 0.000698326417941 95.69683794700 0.004726320543510 37.46639074280 0.017458475138300 9.773340806220 0.088303848196500 5.958978003130 0.270787358294000 3.279222467510 0.296362718613000 1.744462506670 0.121094763007000 0 3 1 1.0 1.0 16.2 1.000000000000000 0 3 1 0.0 1.0 5.4 1.000000000000000 0 3 1 0. 1. 1.8 1. 0 3 1 0. 1. 0.6 1. 0 3 1 0. 1. 0.18 1. 0 4 4 6. 1.0 87.96046430420 0.007292593480730 32.68293457300 0.057110784938300 13.83276101650 0.162194182056000 6.000533781800 0.266876683560000 0 4 3 0. 1.0 2.823074205330 0.380631528514000 1.473227019490 0.308580261208000 0.685848143926 0.219395408372000 0 4 1 0. 1. 0.309622662340 1.000000000000000 0 5 1 0. 1. 0.900000000000 1.000000000000000 0 5 1 0. 1. 0.300000000000 1.000000000000000 used in: 1) J. K. Desmarais, A. Erba, Y. Pan, B. Civalleri, J. S. Tse, Phys. Rev. Lett. (2021) "Mechanisms for Pressure-Induced Isostructural Phase Transitions in EuO", under review. 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"
263 17
INPUT
35. 0 1 1 1 1 1
23.471384 607.659331 0
16.772479 264.385476 0
13.981343 115.381375 0
23.962888 -49.400794 0
21.232458 -26.748273 0
0 0 5 2.0 1.0
70059.4200000 0.00009700000
10776.2350000 0.00070700000
2482.49010000 0.00336200000
702.152600000 0.01020600000
216.792600000 0.01659700000
0 0 3 2.0 1.0
28.1428840958 -0.15654012280
11.9192447914 0.73413652070
5.04811077330 -0.66071079830
0 0 1 2.0 1.0
2.13800646150 1.00000000000
0 0 1 0.0 1.0
0.90550145090 1.00000000000
0 0 1 0.0 1.0
0.38350346090 1.00000000000
0 2 6 6.0 1.0
1545.47889690 -0.00021477690
348.797622130 -0.00168031020
105.529435290 -0.00573488480
25.6179974540 -0.07589990300
15.7844303300 0.24468327000
3.38528712390 -0.26307923010
0 2 3 6.0 1.0
7.43969776640 0.56350662210
3.69886801650 0.70426115160
1.83900274360 0.43182926870
0 2 1 0.0 1.0
0.91431515690 1.00000000000
0 2 1 0.0 1.0
0.45457909680 1.00000000000
0 2 1 0.0 1.0
0.22600757920 1.00000000000
0 3 6 10.0 1.0
389.084100000 0.00053400000
117.760200000 0.00425800000
44.9869000000 0.01716000000
22.8599000000 0.01242700000
7.83310000000 0.27041600000
4.11340000000 0.44527200000
0 3 1 0.0 1.0
1.77935052690 1.00000000000
0 3 1 0.0 1.0
0.57349124040 1.00000000000
0 3 1 0.0 1.0
0.16483834290 1.00000000000
0 4 5 7.0 1.0
128.234100000 0.00342400000
46.2685000000 0.03431300000
20.7366000000 0.12319400000
9.44790000000 0.25182400000
4.31490000000 0.35129200000
0 4 1 0.0 1.0
1.70132463630 1.00000000000
0 4 1 0.0 1.0
0.49847202460 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
263 16 COLULC 0 0 1 0. 1. 16.48 1. 0 0 1 0. 1. 0.4074 1. 0 0 1 0. 1. 0.2855 1. 0 0 1 0. 1. 0.1213 1. 0 2 1 0. 1. 2.817 1. 0 2 1 0. 1. 0.2188 1. 0 2 1 0. 1. 0.1140 1. 0 3 1 0. 1. 4.829 1. 0 3 1 0. 1. 0.6861 1. 0 3 1 0. 1. 0.3226 1. 0 4 1 7. 1. 74.34 1. 0 4 1 0. 1. 24.39 1. 0 4 1 0. 1. 9.655 1. 0 4 1 0. 1. 3.785 1. 0 4 1 0. 1. 1.425 1. 0 4 1 0. 1. 0.4641 1. unpublished (EuO) J.K. Desmarais, J. Maul Modified from Ross, R. B., Gayen, Sanjukta, Ermler, W. C. (1994) Ab initio relativistic effective potentials with spin-orbit operators. V. Ce through Lu. J. Chem. Phys. 100, 8145- 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