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Hartree-Fock method applied on helium atom by using Slater type orbitals:
Orbital Exponent
1s 3.31
1s 2.52
2s 0.53
Overlap matrix
1.000000 0.972584 0.078480
0.972584 1.000000 0.130991
0.078480 0.130991 1.000000
Matrix representation of the kinetic energy operator (K)
5.478050 4.056259 -0.097413
4.056259 3.175200 -0.080324
-0.097413 -0.080324 0.046817
Matrix representation of nucleus-electron operator (Vne)
-6.620000 -5.670165 -0.200908
-5.670165 -5.040000 -0.266349
-0.200908 -0.266349 -0.530000
Matrix representation of K+Vne
-1.141950 -1.613906 -0.298321
-1.613906 -1.864800 -0.346672
-0.298321 -0.346672 -0.483183
Transformation matrix to ortogonalize the basis set
4.370505 -4.396233 0.239084
0.132856 0.077767 -0.998688
0.493806 0.496592 0.104361
First iteration:
Fock matrix after the first transformation
4.242607 0.248061 1.541975
0.248061 -0.413687 0.047069
1.541975 0.047069 -1.601792
Eigenvalues: -1.983796, -0.426146, 4.637070,
Total energy : -2.63432212
Density matrix
0.653435 -1.761536 -0.039799
-1.761536 4.748763 0.107289
-0.039799 0.107289 0.002424
After 7 iterations by using the DIIS approach:
Eigenvalues: -0.775034, 0.105303, 6.975603
Total energy = -2.7061020.
All quantities are in Hartrees.