| Element | Configuration | Total Energy |
|---|---|---|
| Be | \(1s^2 2s^2\) | -14.446473 |
Kinetic Energy
| Kohn-Sham | Thomas-Fermi | von Weizsacker |
|---|---|---|
| 14.308787 | - | 13.364563 |
Eigenvalues
| \(f_{nl}\) | \(n\) | \(l\) | \(\varepsilon_{nl}\) |
|---|---|---|---|
| 2.0 | \(1\) | \(0\) | -3.85608869 |
| 2.0 | \(2\) | \(0\) | -0.20577099 |
| Density | Hartree-Fock |
| Basis | Slater-type functions |
| Integration grid | Double exponential |
| Fractional occupation | Yes |
| Units | Hartree atomic units |
Configuration
\(1s^2 2s^2\)
Kinetic Energy
| Functional | Spin-polarized | Spin-unpolarized |
|---|---|---|
| ref | 14.5730231300000 | 14.5730231300000 |
| TsKS | 14.5730216961241 | 14.5730216961241 |
| TF | 13.1286098862203 | 13.1286098862203 |
| W | 13.6620924089097 | 13.6620924089097 |
| GEA2 | 14.6466201538769 | 14.6466201538769 |
| GEA4 | 14.9895817751917 | 14.9895817751917 |
| TFW | 26.7907022951300 | 26.7907022951300 |
| TF5W | 15.8610283680022 | 15.8610283680022 |
| P82 | 14.0071509199547 | 14.0071509199547 |
| DK87 | 14.4227114590272 | 14.4227114590272 |
| LLP | 14.5922049237100 | 14.5922049237100 |
| OL1 | 14.7875650905598 | 14.7875650905598 |
| OL2 | 14.7421939211902 | 14.7421939211902 |
| P92 | 14.6496317182775 | 14.6496317182775 |
| T92 | 14.6696735955789 | 14.6696735955789 |
| LC94 | 14.6363400524022 | 14.6363400524022 |
| LP97 | 14.9255236459268 | 14.9255236459268 |
| VJKS00 | 13.8432177517501 | 13.8432177517501 |
| E00 | 14.9629949018059 | 14.9629949018059 |
| TW02 | 14.6137672524167 | 14.6137672524167 |
| PBE2 | 25.9609225175750 | 25.9609225175750 |
| PBE4 | 19.9560479288986 | 19.9560479288986 |
| MGGA | 14.7994820384865 | 14.7994820384865 |
| GDS08 | 15.0972254233042 | 15.0972254233042 |
| RDA | 14.8441851964004 | 14.8441851964004 |
| APBEK | 14.6350155098659 | 14.6350155098659 |
| revAPBEK | 14.7562070160902 | 14.7562070160902 |
| VT84F | 25.3611860166508 | 25.3611860166508 |
| L04 | 14.9597256724951 | 14.9597256724951 |
| L06 | 14.9721224674329 | 14.9721224674329 |
| revMGGA | 16.6773972951627 | 16.6773972951627 |
| revMGGAloc | 15.5180591170187 | 15.5180591170187 |
| TFLreg | 14.9338979310130 | 14.9338979310130 |
| LGAPGE | 14.9912631995775 | 14.9912631995775 |
| LGAP | 14.7321337412899 | 14.7321337412899 |
| MVT84F | 14.5280582544714 | 14.5280582544714 |
Disclaimer:
To the best of our knowledge, the information contained herein is accurate and reliable as of the date of publication; however, we do not assume any liability whatsoever for the accuracy and completeness of the above information.