fix few typos

This commit is contained in:
Pierre-Francois Loos 2021-07-20 16:00:15 +02:00
parent 91e4365250
commit 43df8491db

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@ -200,7 +200,7 @@ and a second-order perturbative correction
\begin{equation}
\EPT^{(k)}
= \sum_{\alpha \in \cA_k} e_{\alpha}^{(k)}
= \sum_{\alpha \in \cA_k} \frac{\mel*{\Psivar^{(k)}}{\hH}{\alpha}}{\Evar^{(k)} - \mel*{\alpha}{\hH}{\alpha}}
= \sum_{\alpha \in \cA_k} \frac{\abs*{\mel*{\Psivar^{(k)}}{\hH}{\alpha}}^2}{\Evar^{(k)} - \mel*{\alpha}{\hH}{\alpha}}
\end{equation}
where $\hH$ is the (non-relativistic) electronic Hamiltonian,
\begin{equation}
@ -231,7 +231,7 @@ where $\bc$ gathers the CI coefficients, $\bk$ the orbital rotation parameters,
\begin{equation}
\hk = \sum_{p < q} \sum_{\sigma} \kappa_{pq} \qty(\cre{p\sigma} \ani{q\sigma} - \cre{q\sigma} \ani{p\sigma})
\end{equation}
is a real-valued one-electron anti-hermitian operator, which creates a unitary transformation of the orbital coefficients when exponentiated, $\ani{p\sigma}$ ($\cre{p\sigma}$) being the second quantization annihilation (creation) operator which annihilates (creates) a spin-$\sigma$ electron in the (real-valued) spatial orbital $\MO{p}(\br)$.
is a real-valued one-electron antisymmetric operator, which creates an orthogonal transformation of the orbital coefficients when exponentiated, $\ani{p\sigma}$ ($\cre{p\sigma}$) being the second quantization annihilation (creation) operator which annihilates (creates) a spin-$\sigma$ electron in the (real-valued) spatial orbital $\MO{p}(\br)$.
Applying the Newton-Raphson method by Taylor-expanding the variational energy to second order around $\bk = \bO$, \ie,
\begin{equation}