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Added the 'UHF' keyword for non-singlet calculations.#1162

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nwmoriarty merged 1 commit into
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mopac_manager_bug_fix
May 14, 2026
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Added the 'UHF' keyword for non-singlet calculations.#1162
nwmoriarty merged 1 commit into
masterfrom
mopac_manager_bug_fix

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@krlun
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@krlun krlun commented May 14, 2026

MOPAC defaults to RHF calculations, i.e. singlet state. If the multiplicitly is changed from singlet, this also requires the UHF keyword to be present.

@bkpoon bkpoon requested a review from nwmoriarty May 14, 2026 19:18
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Works well

@nwmoriarty nwmoriarty closed this May 14, 2026
@nwmoriarty nwmoriarty reopened this May 14, 2026
@nwmoriarty nwmoriarty merged commit 5ed0d55 into master May 14, 2026
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@nwmoriarty nwmoriarty deleted the mopac_manager_bug_fix branch May 14, 2026 19:32
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2 participants