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M. Chen
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Firstly, I found the RHF expansion of $\Phi_2$ and $\Phi_3$ is not symmetric at equation (4.29). Then I expand $\Phi_2$ by myself, the results showed it's

$ \Phi_2 = (\chi_A\chi_A-\chi_B\chi_B)(\alpha\beta-\beta\alpha) - (\chi_A\chi_B-\chi_B\chi_A)(\alpha\beta+\beta\alpha) $

Moreover, even with this the equation (4.30)~(4.31) is also inconsistent, which the righthand side of the equation should be switched.

But this is a famous book in its third edition, so am I misunderstood or there is an error?

The UHF Dissociation and the Spin Contamination Problem


Reference:

(1) Jensen, F. Introduction to Computational Chemistry, 3rd ed.; John Wiley & Sons: Nashville, TN, 2017.(1) Jensen, F. Introduction to Computational Chemistry, 3rd ed.; John Wiley & Sons: Nashville, TN, 2017.

Firstly, I found the RHF expansion of $\Phi_2$ and $\Phi_3$ is not symmetric at equation (4.29). Then I expand $\Phi_2$ by myself, the results showed it's

$ \Phi_2 = (\chi_A\chi_A-\chi_B\chi_B)(\alpha\beta-\beta\alpha) - (\chi_A\chi_B-\chi_B\chi_A)(\alpha\beta+\beta\alpha) $

Moreover, even with this the equation (4.30)~(4.31) is also inconsistent, which the righthand side of the equation should be switched.

But this is a famous book in its third edition, so am I misunderstood or there is an error?

The UHF Dissociation and the Spin Contamination Problem


Reference:

(1) Jensen, F. Introduction to Computational Chemistry, 3rd ed.; John Wiley & Sons: Nashville, TN, 2017.

Firstly, I found the RHF expansion of $\Phi_2$ and $\Phi_3$ is not symmetric at equation (4.29). Then I expand $\Phi_2$ by myself, the results showed it's

$ \Phi_2 = (\chi_A\chi_A-\chi_B\chi_B)(\alpha\beta-\beta\alpha) - (\chi_A\chi_B-\chi_B\chi_A)(\alpha\beta+\beta\alpha) $

Moreover, even with this the equation (4.30)~(4.31) is also inconsistent, which the righthand side of the equation should be switched.

But this is a famous book in its third edition, so am I misunderstood or there is an error?

The UHF Dissociation and the Spin Contamination Problem


Reference:

(1) Jensen, F. Introduction to Computational Chemistry, 3rd ed.; John Wiley & Sons: Nashville, TN, 2017.

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Nisarg Bhavsar
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Firstly, I found the RHF expansion of $\Phi_2$ and $\Phi_3$ is not symmetric at equation (4.29). Then I expand $\Phi_2$ by myself, the results showed it's

$ \Phi_2 = (\chi_A\chi_A-\chi_B\chi_B)(\alpha\beta-\beta\alpha) - (\chi_A\chi_B-\chi_B\chi_A)(\alpha\beta+\beta\alpha) $

Moreover, even with this the equation (4.30)~(4.31) is also inconsistent, which the righthand side of the equation should be switched.

But this is a famous book in its third edition, so am I misunderstood or there is an error?

enter image description hereThe UHF Dissociation and the Spin Contamination Problem


Reference:

(1) Jensen, F. Introduction to Computational Chemistry, 3rd ed.; John Wiley & Sons: Nashville, TN, 2017.

Firstly, I found the RHF expansion of $\Phi_2$ and $\Phi_3$ is not symmetric at equation (4.29). Then I expand $\Phi_2$ by myself, the results showed it's

$ \Phi_2 = (\chi_A\chi_A-\chi_B\chi_B)(\alpha\beta-\beta\alpha) - (\chi_A\chi_B-\chi_B\chi_A)(\alpha\beta+\beta\alpha) $

Moreover, even with this the equation (4.30)~(4.31) is also inconsistent, which the righthand side of the equation should be switched.

But this is a famous book in its third edition, so am I misunderstood or there is an error?

enter image description here

Firstly, I found the RHF expansion of $\Phi_2$ and $\Phi_3$ is not symmetric at equation (4.29). Then I expand $\Phi_2$ by myself, the results showed it's

$ \Phi_2 = (\chi_A\chi_A-\chi_B\chi_B)(\alpha\beta-\beta\alpha) - (\chi_A\chi_B-\chi_B\chi_A)(\alpha\beta+\beta\alpha) $

Moreover, even with this the equation (4.30)~(4.31) is also inconsistent, which the righthand side of the equation should be switched.

But this is a famous book in its third edition, so am I misunderstood or there is an error?

The UHF Dissociation and the Spin Contamination Problem


Reference:

(1) Jensen, F. Introduction to Computational Chemistry, 3rd ed.; John Wiley & Sons: Nashville, TN, 2017.

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M. Chen
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  • 4

Is there an error at page 138, 4.4 of Introduction of Computational Chemistry 3rd Edition?

Firstly, I found the RHF expansion of $\Phi_2$ and $\Phi_3$ is not symmetric at equation (4.29). Then I expand $\Phi_2$ by myself, the results showed it's

$ \Phi_2 = (\chi_A\chi_A-\chi_B\chi_B)(\alpha\beta-\beta\alpha) - (\chi_A\chi_B-\chi_B\chi_A)(\alpha\beta+\beta\alpha) $

Moreover, even with this the equation (4.30)~(4.31) is also inconsistent, which the righthand side of the equation should be switched.

But this is a famous book in its third edition, so am I misunderstood or there is an error?

enter image description here