Add Boys function utility for 2-electron integral evaluation#248
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FriedIce-623 wants to merge 1 commit intotheochem:masterfrom
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Add Boys function utility for 2-electron integral evaluation#248FriedIce-623 wants to merge 1 commit intotheochem:masterfrom
FriedIce-623 wants to merge 1 commit intotheochem:masterfrom
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F_m(x) is the core auxiliary function in the Obara-Saika and Head-Gordon-Pople recurrence relations. Includes array support, asymptotic formula for large x, and tests.
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Thanks @FriedIce-623 for the suggestion. This functionality was already implemented in PR #245, so I’m closing this issue. |
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Adds a standalone
boys.pymodule implementing the Boys function F_m(x),which is the core auxiliary function needed for the Obara-Saika and
Head-Gordon-Pople recurrence relations for 2-electron integrals.
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