I am particular grateful to Simon Shannon for catching many of these errors

Eq 2.22: $\left(-\frac{1}{2}\nabla^2_{\mathbf{r}}-\frac{1}{R_{A1}}-\frac{1}{R_{B1}}+\frac{1}{R}\right)\Psi(\mathbf{r};R)=E\Psi(\mathbf{r};R)$

Eq 2.23: $\left(-\frac{1}{2}\nabla^2_{\mathbf{r}_1}-\frac{1}{2}\nabla^2_{\mathbf{r}_2}-\frac{2}{R_{A1}}-\frac{2}{R_{A2}}+\frac{1}{r_{12}}\right)\Psi(\mathbf{r}_1,\mathbf{r}_2)=E\Psi(\mathbf{r}_1,\mathbf{r}_2) $

Figure 2.7: The electron appear to be spinning the same way.

Eq 2.44:

$\begin{align*}

\langle \Psi|\hat{H}|\Psi \rangle & = \langle \phi_1(1)|h(1)|\phi_1(1) \rangle \langle \phi_1(2)|\phi_1(2)\rangle \\

& + \langle \phi_1(2)|h(2)|\phi_1(2) \rangle \langle \phi_1(1)|\phi_1(1)\rangle\\

& + \langle \phi_1(1)\phi_1(2)|\frac{1}{r_{12}}|\phi_1(1)\phi_1(2) \rangle\\

& = h_{11}+h_{11}+J_{11}\\

& = \left( \frac{1}{2}\alpha^2-2\alpha \right)+ \left( \frac{1}{2}\alpha^2-2\alpha \right)+\frac{5}{8}\alpha\\

\end{align*}$

Eq 2.45:

$\begin{align*}

\Psi(\mathbf{r}_1\alpha,\mathbf{r}_2\alpha) & = \frac{1}{\sqrt{2}}[\phi_1(1)\alpha(1)\phi_2(2)\alpha(2)-\phi_1(2)\alpha(2)\phi_2(1)\alpha(1)] \\

& = -\Psi(\mathbf{r}_2\alpha,\mathbf{r}_1\alpha) \\

& = \frac{1}{\sqrt{2}}[\phi_1(1)\phi_2(2)-\phi_1(2)\phi_2(1)]\alpha(1)\alpha(2) \\

& = | \phi_1\phi_2\rangle

\end{align*}$

Page 52: "Check whether $\phi_i^{new}=\phi_i$."

Page 60: "increase L in Equation (2.87)"

Eq 2.102: $\rho(\mathbf{r})=\sum_{i=1}^N \phi_i(\mathbf{r})\phi_i(\mathbf{r})$

Page 70: "In scenario 1 the energy spacing is four and three times ..."

Page 107: "though it's tough to see in Figure 4.4b"

Figure 4.6 figure caption: "6-31G(d)" instead of "STO-3G"

Page 112: H$_2$=CH$_2$ should be H$_2$C=CH$_2$

Figure 4.12: Figure caption: "ethane" should be "ethene"

Figure 4.13: needs to be re-labelled. The top two plots are top and side view of the localized pi MO, while the two bottom plots are two localized sigma orbitals.

Page 131: Figure 4.29: N atom missing in compounds

**4**and

**5**

Figure 5.4: There are 21 points, not 20

Figure 5.29: Figure caption: "ethane" should be "water dimer"

If you have found an error in the book that is not listed here, please leave a comment.