Element | Configuration | Total Energy |
---|---|---|
He | \(1s^2\) | -2.834455 |
Kinetic Energy
Kohn-Sham | Thomas-Fermi | von Weizsacker |
---|---|---|
2.767389 | - | 2.767388 |
Eigenvalues
\(f_{nl}\) | \(n\) | \(l\) | \(\varepsilon_{nl}\) |
---|---|---|---|
2.0 | \(1\) | \(0\) | -0.57025597 |
Density | Hartree-Fock |
Basis | Slater-type functions |
Integration grid | Double exponential |
Fractional occupation | Yes |
Units | Hartree atomic units |
Configuration
\(1s^2\)
Kinetic Energy
Functional | Spin-polarized | Spin-unpolarized |
---|---|---|
ref | 2.86167999700000 | 2.86167999700000 |
TsKS | 2.86168053445051 | 2.86168053445051 |
TF | 2.56050922975497 | 2.56050922975497 |
W | 2.86168053442962 | 2.86168053442962 |
GEA2 | 2.87847373358048 | 2.87847373358048 |
GEA4 | 2.96336920108416 | 2.96336920108416 |
TFW | 5.42218976418460 | 5.42218976418460 |
TF5W | 3.13284533664089 | 3.13284533664089 |
P82 | 2.74053107714250 | 2.74053107714250 |
DK87 | 2.87636692014570 | 2.87636692014570 |
LLP | 2.85853987568829 | 2.85853987568829 |
OL1 | 2.90679217654106 | 2.90679217654106 |
OL2 | 2.89715506462517 | 2.89715506462517 |
P92 | 2.87910526558169 | 2.87910526558169 |
T92 | 2.87660598933409 | 2.87660598933409 |
LC94 | 2.86829814075654 | 2.86829814075654 |
LP97 | 2.91096630835485 | 2.91096630835485 |
VJKS00 | 2.66410245407605 | 2.66410245407605 |
E00 | 2.97632517999751 | 2.97632517999751 |
TW02 | 2.86167628553039 | 2.86167628553039 |
PBE2 | 5.16201371487348 | 5.16201371487348 |
PBE4 | 4.01579894061462 | 4.01579894061462 |
MGGA | 2.99305247418005 | 2.99305247418005 |
GDS08 | 3.68327714117590 | 3.68327714117590 |
RDA | 2.93666554180586 | 2.93666554180586 |
APBEK | 2.86589263406153 | 2.86589263406153 |
revAPBEK | 2.89112980037117 | 2.89112980037117 |
VT84F | 5.15141136710847 | 5.15141136710847 |
L04 | 2.92839427042700 | 2.92839427042700 |
L06 | 2.93137213848385 | 2.93137213848385 |
revMGGA | 3.34595054479561 | 3.34595054479561 |
revMGGAloc | 3.08874047818085 | 3.08874047818085 |
TFLreg | 3.00568439354297 | 3.00568439354297 |
LGAPGE | 2.95708652416708 | 2.95708652416708 |
LGAP | 2.88513605044696 | 2.88513605044696 |
MVT84F | 3.16040946375817 | 3.16040946375817 |
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.