Tuesday, April 24, 2018

computational chemistry - How does Gaussian 09 normalize the excitation coefficients?


When I did excited state calculations with Gaussian 09, I was asking me on how those values are normalized because a simple sum over the squared of the coefficients did not yield 1.


So ... how are those coefficients normalized then?




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periodic trends - Comparing radii in lithium, beryllium, magnesium, aluminium and sodium ions

Apparently the of last four, $\ce{Mg^2+}$ is closest in radius to $\ce{Li+}$. Is this true, and if so, why would a whole larger shell ($\ce{...