Europium Basis-Sets:


Eu(II)_ECP53MWB-VTZ_Dolg
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"


Eu(III)_ECP52MWB-VTZ_Dolg
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"