(1s 2 ) 1 S Z= 2 He 0
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 1.
ROOTHAAN-HARTREE-FOCK WAVE FUNCTIONS:
Clementi E., Roetti C. // Atomic data and Nuclear data Tables v.14, 177-478 (1974)
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 1.417140 | 0.768380 |
| 2 | 1s | 2.376820 | 0.223460 |
| 3 | 1s | 4.396280 | 0.040820 |
| 4 | 1s | 6.526990 | -0.009940 |
| 5 | 1s | 7.942520 | 0.002300 |
| ORB.ENERGY,a.u. | -0.917950 |
| NORM | 1.000015 | < R > | 0.927251 | < R2 > | 1.184661 | < 1/R > | 1.687335 | < 1/R**2 > | 5.995924 |
Total Energy= -2.86170776 a.u.
Kinetic Energy= 2.86181386 a.u.
Potential Energy= -5.72352162 a.u.
Virial Ratio = -1.99996293