| Atomic Reference Data for Electronic Structure Calculations |
|
| Neodymium; Nd [Xe] 4f4 6s2 |
|
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 |
-1583.602273 |
-1585.186957 |
|
|
|
-1509.683005 |
|
|
|
| 2s |
-236.613572 |
-236.597102 |
-256.377644 |
-256.736096 |
|
|
|
-236.595162 |
|
|
|
| 2p |
-224.351816 |
-224.335240 |
-242.835345 |
-229.878391 |
|
|
|
-224.334112 |
-223.926274 |
|
|
| 3s |
-51.161263 |
-51.167372 |
-55.633381 |
-55.710692 |
|
|
|
-51.115875 |
|
|
|
| 3p |
-45.791219 |
-45.795419 |
-49.797677 |
-47.208988 |
|
|
|
-45.747957 |
-46.021219 |
|
|
| 3d |
-35.754515 |
-35.752987 |
-35.777290 |
-35.340153 |
|
|
|
-35.717548 |
-34.956592 |
|
|
| 4s |
-10.000891 |
-10.038839 |
-11.044804 |
-11.059937 |
|
|
|
-9.927914 |
|
|
|
| 4p |
-7.967820 |
-8.005896 |
-8.836193 |
-8.266765 |
|
|
|
-7.895278 |
-8.011320 |
|
|
| 4d |
-4.377027 |
-4.415275 |
-4.363215 |
-4.282109 |
|
|
|
-4.305742 |
-4.216897 |
|
|
| 4f |
-0.179508 |
-0.214200 |
-0.083823 |
-0.075386 |
|
|
|
-0.119897 |
-0.068884 |
|
|
| 5s |
-1.334934 |
-1.357801 |
-1.483462 |
-1.485609 |
|
|
|
-1.300622 |
|
|
|
| 5p |
-0.798503 |
-0.817020 |
-0.891154 |
-0.813100 |
|
|
|
-0.771339 |
-0.779257 |
|
|
| 6s |
-0.125796 |
-0.127977 |
-0.133169 |
-0.133188 |
|
|
|
-0.123028 |
|
|
|
| Neodymium; Nd+ [Xe] 4f4 6s1 |
|
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 |
-1583.823357 |
-1585.408073 |
|
|
|
-1509.898293 |
|
|
|
| 2s |
-236.829552 |
-236.812268 |
-256.597403 |
-256.955995 |
|
|
|
-236.810106 |
|
|
|
| 2p |
-224.567889 |
-224.550448 |
-243.055296 |
-230.098416 |
|
|
|
-224.549110 |
-224.146137 |
|
|
| 3s |
-51.376525 |
-51.382190 |
-55.851688 |
-55.929177 |
|
|
|
-51.330320 |
|
|
|
| 3p |
-46.006513 |
-46.010250 |
-50.016053 |
-47.427501 |
|
|
|
-45.962428 |
-46.239538 |
|
|
| 3d |
-35.969893 |
-35.967850 |
-35.995772 |
-35.558798 |
|
|
|
-35.932093 |
-35.175051 |
|
|
| 4s |
-10.216401 |
-10.253779 |
-11.263625 |
-11.278946 |
|
|
|
-10.142113 |
|
|
|
| 4p |
-8.183367 |
-8.220858 |
-9.055110 |
-8.485965 |
|
|
|
-8.109460 |
-8.230378 |
|
|
| 4d |
-4.592655 |
-4.630289 |
-4.582529 |
-4.501637 |
|
|
|
-4.519860 |
-4.436261 |
|
|
| 4f |
-0.394808 |
-0.429008 |
-0.303368 |
-0.295057 |
|
|
|
-0.332514 |
-0.288334 |
|
|
| 5s |
-1.550614 |
-1.572553 |
-1.705432 |
-1.707745 |
|
|
|
-1.512947 |
|
|
|
| 5p |
-1.013054 |
-1.031202 |
-1.112570 |
-1.034395 |
|
|
|
-0.981611 |
-1.000240 |
|
|
| 6s |
-0.294176 |
-0.305497 |
-0.309758 |
-0.309862 |
|
|
|
-0.274539 |
|
|
|