| Atomic Reference Data for Electronic Structure Calculations |
|
| Thulium; Tm [Xe] 4f13 6s2 |
|
LDA |
LSD |
RLDA |
ScRLDA |
| Etot |
-12936.786494 |
-12936.793549 |
-13549.258539 |
-13534.832864 |
| Ekin |
12931.649735 |
12931.657274 |
14952.782514 |
14663.344745 |
| Ecoul |
5196.611124 |
5196.639086 |
5325.995668 |
5311.599603 |
| Eenuc |
-30799.515253 |
-30799.549658 |
-33574.513283 |
-33257.081306 |
| Exc |
-265.532099 |
-265.540251 |
-253.523438 |
-252.695905 |
|
| 1s |
-2022.471608 |
-2022.471100 |
-2161.695703 |
-2164.566898 |
|
|
|
-2022.471098 |
|
|
|
| 2s |
-327.057120 |
-327.057174 |
-364.972056 |
-365.644921 |
|
|
|
-327.055961 |
|
|
|
| 2p |
-312.510608 |
-312.510436 |
-348.208317 |
-323.356963 |
|
|
|
-312.509693 |
-312.615471 |
|
|
| 3s |
-72.873753 |
-72.883376 |
-82.043390 |
-82.196460 |
|
|
|
-72.862853 |
|
|
|
| 3p |
-66.239338 |
-66.248091 |
-74.605801 |
-69.355355 |
|
|
|
-66.229322 |
-67.084276 |
|
|
| 3d |
-53.835494 |
-53.841782 |
-54.309585 |
-53.423051 |
|
|
|
-53.827974 |
-52.656666 |
|
|
| 4s |
-13.865665 |
-13.881551 |
-16.131024 |
-16.161007 |
|
|
|
-13.848680 |
|
|
|
| 4p |
-11.187151 |
-11.202899 |
-13.131685 |
-11.929997 |
|
|
|
-11.170322 |
-11.425675 |
|
|
| 4d |
-6.350307 |
-6.365772 |
-6.467966 |
-6.292904 |
|
|
|
-6.333799 |
-6.156136 |
|
|
| 4f |
-0.283120 |
-0.296820 |
-1.954274 |
-0.126951 |
|
|
|
-0.268602 |
|
|
|
| 5s |
-1.649990 |
-1.655951 |
-1.141668 |
-1.958059 |
|
|
|
-1.643809 |
-0.931971 |
|
|
| 5p |
-0.950748 |
-0.955349 |
-0.151744 |
-0.991646 |
|
|
|
-0.946002 |
-0.107642 |
|
|
| 6s |
-0.135953 |
-0.136311 |
-0.147784 |
-0.147723 |
|
|
|
-0.135592 |
|
|
|
| Thulium; Tm+ [Xe] 4f13 6s1 |
|
LDA |
LSD |
RLDA |
ScRLDA |
| Etot |
-12936.560508 |
-12936.575112 |
-13549.013746 |
-13534.588204 |
| Ekin |
12931.438594 |
12931.456466 |
14952.503484 |
14663.090044 |
| Ecoul |
5180.450824 |
5180.595005 |
5309.117998 |
5294.696188 |
| Eenuc |
-30783.068255 |
-30783.227386 |
-33557.265752 |
-33239.832796 |
| Exc |
-265.381672 |
-265.399197 |
-253.369476 |
-252.541641 |
|
| 1s |
-2022.709046 |
-2022.706921 |
-2161.944181 |
-2164.815544 |
|
|
|
-2022.706573 |
|
|
|
| 2s |
-327.293851 |
-327.292248 |
-365.219042 |
-365.892244 |
|
|
|
-327.290830 |
|
|
|
| 2p |
-312.747446 |
-312.745609 |
-348.455520 |
-323.604403 |
|
|
|
-312.744667 |
-312.862542 |
|
|
| 3s |
-73.109762 |
-73.117675 |
-82.288887 |
-82.442362 |
|
|
|
-73.097108 |
|
|
|
| 3p |
-66.475381 |
-66.482429 |
-74.851376 |
-69.601281 |
|
|
|
-66.463602 |
-67.329775 |
|
|
| 3d |
-54.071622 |
-54.076219 |
-54.555254 |
-53.669105 |
|
|
|
-54.062319 |
-52.902303 |
|
|
| 4s |
-14.102106 |
-14.116333 |
-16.377080 |
-16.407485 |
|
|
|
-14.083300 |
|
|
|
| 4p |
-11.423630 |
-11.437734 |
-13.377814 |
-12.176688 |
|
|
|
-11.404963 |
-11.672011 |
|
|
| 4d |
-6.586861 |
-6.600726 |
-6.714496 |
-6.539893 |
|
|
|
-6.568472 |
-6.402740 |
|
|
| 4f |
-0.519677 |
-0.532111 |
-0.398882 |
-0.374457 |
|
|
|
-0.502949 |
-0.354729 |
|
|
| 5s |
-1.887056 |
-1.892492 |
-2.204175 |
-2.208298 |
|
|
|
-1.878079 |
|
|
|
| 5p |
-1.186671 |
-1.191540 |
-1.391161 |
-1.241081 |
|
|
|
-1.178293 |
-1.180877 |
|
|
| 6s |
-0.319884 |
-0.331064 |
-0.346056 |
-0.346089 |
|
|
|
-0.301963 |
|
|
|
