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Atomic Reference Data for Electronic Structure Calculations, Neodymium
Neodymium (Key to notation)
60 Nd [Xe] 4f4 6s2
| Energy | LDA | LSD | RLDA | ScRLDA |
|---|---|---|---|---|
| Etot = | -9280.311037 | -9280.405670 | -9607.639211 | -9601.845760 |
| Ekin = | 9276.054440 | 9276.157337 | 10329.056117 | 10188.284911 |
| Ecoul = | 3654.948015 | 3655.806961 | 3732.834070 | 3724.998433 |
| Eenuc = | -22003.064698 | -22004.000610 | -23469.015449 | -23315.170387 |
| Exc = | -208.248794 | -208.369358 | -200.513948 | -199.958718 |
| 1s | -1509.698955 | -1509.683004 -1509.683005 | -1583.602273 | -1585.186957 |
| 2s | -236.613572 | -236.597102 -236.595162 | -256.377644 | -256.736096 |
| 2p | -224.351816 | -224.335240 -224.334112 | -242.835345 -223.926274 | -229.878391 |
| 3s | -51.161263 | -51.167372 -51.115875 | -55.633381 | -55.710692 |
| 3p | -45.791219 | -45.795419 -45.747957 | -49.797677 -46.021219 | -47.208988 |
| 3d | -35.754515 | -35.752987 -35.717548 | -35.777290 -34.956592 | -35.340153 |
| 4s | -10.000891 | -10.038839 -9.927914 | -11.044804 | -11.059937 |
| 4p | -7.967820 | -8.005896 -7.895278 | -8.836193 -8.011320 | -8.266765 |
| 4d | -4.377027 | -4.415275 -4.305742 | -4.363215 -4.216897 | -4.282109 |
| 4f | -0.179508 | -0.214200 -0.119897 | -0.083823 -0.068884 | -0.075386 |
| 5s | -1.334934 | -1.357801 -1.300622 | -1.483462 | -1.485609 |
| 5p | -0.798503 | -0.817020 -0.771339 | -0.891154 -0.779257 | -0.813100 |
| 6s | -0.125796 | -0.127977 -0.123028 | -0.133169 | -0.133188 |
60 Nd+ [Xe] 4f4 6s1
| Energy | LDA | LSD | RLDA | ScRLDA |
|---|---|---|---|---|
| Etot = | -9280.102736 | -9280.207189 | -9607.419538 | -9601.626113 |
| Ekin = | 9275.860111 | 9275.975780 | 10328.822145 | 10188.064688 |
| Ecoul = | 3642.156724 | 3643.078190 | 3719.803023 | 3711.957564 |
| Eenuc = | -21990.011439 | -21991.022831 | -23455.671103 | -23301.830073 |
| Exc = | -208.108131 | -208.238327 | -200.373603 | -199.818292 |
| 1s | -1509.915583 | -1509.898634 -1509.898293 | -1583.823357 | -1585.408073 |
| 2s | -236.829552 | -236.812268 -236.810106 | -256.597403 | -256.955995 |
| 2p | -224.567889 | -224.550448 -224.549110 | -243.055296 -224.146137 | -230.098416 |
| 3s | -51.376525 | -51.382190 -51.330320 | -55.851688 | -55.929177 |
| 3p | -46.006513 | -46.010250 -45.962428 | -50.016053 -46.239538 | -47.427501 |
| 3d | -35.969893 | -35.967850 -35.932093 | -35.995772 -35.175051 | -35.558798 |
| 4s | -10.216401 | -10.253779 -10.142113 | -11.263625 | -11.278946 |
| 4p | -8.183367 | -8.220858 -8.109460 | -9.055110 -8.230378 | -8.485965 |
| 4d | -4.592655 | -4.630289 -4.519860 | -4.582529 -4.436261 | -4.501637 |
| 4f | -0.394808 | -0.429008 -0.332514 | -0.303368 -0.288334 | -0.295057 |
| 5s | -1.550614 | -1.572553 -1.512947 | -1.705432 | -1.707745 |
| 5p | -1.013054 | -1.031202 -0.981611 | -1.112570 -1.000240 | -1.034395 |
| 6s | -0.294176 | -0.305497 -0.274539 | -0.309758 | -0.309862 |
Created October 15, 2015, Updated August 15, 2025