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3 questions
6
votes
0
answers
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How to evaluate the expectation value of the Hamiltonian for a three electron Slater determinant?
I'm having trouble with a few concepts dealing with slater determinants and many electron systems. In particular, when dealing with 3 electron systems, I know that
$$
\psi_0 = \frac{1}{\sqrt{6}} \det
...
- 61
11
votes
2
answers
2k
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Proof of Brillouin's theorem using the diagonality of the Fock matrix
I'm working my way through Szabo and Ostlund's Modern Quantum Chemistry. I am having trouble understanding the proof and significance of Brillouin's theorem. According to the book:
Now, by ...
- 441
19
votes
3
answers
3k
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Computing two-electron integrals with an STO-3G basis set
I am trying to implement a restricted Hartree-Fock calculation using an STO-3G basis set, for fun. I managed to perform this calculation where only $\mathrm{1s}$ orbitals are present ($\ce{H2}$ and $\...
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