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source/user/adc.rst

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@@ -262,7 +262,7 @@ handling the two-electron integrals:
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eip,vip,pip,xip = myadc.kernel()
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Density fitting introduces small errors in excitation energies
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($\sim 10^{-3}$ eV), provided that the appropriate auxiliary basis
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(~$10^{-3}$ eV), provided that the appropriate auxiliary basis
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set is used. :cite:`Banerjee2021`
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For calculations with more than 300 orbitals, using density fitting
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is strongly recommended.
@@ -281,8 +281,8 @@ Some limitations of current implementation are listed below:
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* The EE- and IP/EA-RADC codes compute only the states of lowest spin:
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S = 0 (singlet) and S = 1/2 (doublet), respectively. Using the
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corresponding UADC code allows to compute excitations with $\Delta$(S) = 0,
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$\pm$1 for EE and $\Delta$(S) = $\pm$1/2, $\pm$3/2 for IP and EA.
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corresponding UADC code allows to compute excitations with ΔS = 0,
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±1 for EE and ΔS = ±1/2, ±3/2 for IP and EA.
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* Computing spin square expectation values is currently only available for
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EE-UADC.

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