Element | Configuration | Total Energy |
---|---|---|
H | \(1s^1\) | -0.445667 |
Kinetic Energy
Kohn-Sham | Thomas-Fermi | von Weizsacker |
---|---|---|
0.424863 | - | 0.424863 |
Eigenvalues
\(f_{nl}\) | \(n\) | \(l\) | \(\varepsilon_{nl}\) |
---|---|---|---|
1.0 | \(1\) | \(0\) | -0.23345688 |
Density | Hartree-Fock |
Basis | Slater-type functions |
Integration grid | Double exponential |
Fractional occupation | Yes |
Units | Hartree atomic units |
Configuration
\(1s^1\)
Kinetic Energy
Functional | Spin-polarized | Spin-unpolarized |
---|---|---|
ref | 0.50000000000000 | 0.50000000000000 |
TsKS | 0.50000000000000 | 0.50000000000000 |
TF | 0.45896096983686 | 0.28912729348881 |
W | 0.49999999999547 | 0.49999999999547 |
GEA2 | 0.51451652539191 | 0.34468284904386 |
GEA4 | 0.53017116874258 | 0.36953304636969 |
TFW | 0.95896096983233 | 0.78912729348428 |
TF5W | 0.55896096983595 | 0.38912729348791 |
P82 | 0.48900071424922 | 0.31058587453778 |
DK87 | 0.51562044271254 | 0.34612107921610 |
LLP | 0.51013731028388 | 0.33498768425572 |
OL1 | 0.51943045761653 | 0.34858303963519 |
OL2 | 0.51785451189464 | 0.34681114394260 |
P92 | 0.51462682843243 | 0.34479381161935 |
T92 | 0.51285744057104 | 0.33995928240721 |
LC94 | 0.51191187080721 | 0.33746011088828 |
LP97 | 0.52177899010066 | 0.32870016651035 |
VJKS00 | 0.47230629055573 | 0.28368541943677 |
E00 | 0.53443900215416 | 0.37328986320321 |
TW02 | 0.51040666985000 | 0.33533210583762 |
PBE2 | 0.90317914957753 | 0.68644913635079 |
PBE4 | 0.68434556744443 | 0.48817386867782 |
MGGA | 0.51240459827560 | 0.50672632690704 |
GDS08 | 0.58684547407071 | 0.43158050562669 |
RDA | 0.52624665540970 | 0.38179606203927 |
APBEK | 0.51110363091862 | 0.33573684041394 |
revAPBEK | 0.51556895871043 | 0.34099340116408 |
VT84F | 0.90840150195394 | 0.73885750024485 |
L04 | 0.52180431689967 | 0.35419162891160 |
L06 | 0.52268461961278 | 0.35609753764140 |
revMGGA | 0.58134874357427 | 0.51367161203025 |
revMGGAloc | 0.53669479234850 | 0.50731482418065 |
TFLreg | 0.52112220049742 | 0.50034272533903 |
LGAPGE | 0.52892510956198 | 0.36077197407845 |
LGAP | 0.51460792380492 | 0.34065244319764 |
MVT84F | 0.50000000320845 | 0.50000000187075 |
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.