AMBER Archive (2007)

Subject: AMBER: AM1-bcc

From: Evan Kelly (ebkelly_at_ualberta.ca)
Date: Tue Feb 27 2007 - 18:26:22 CST


Can someone verify that the AM1 atomic charges (to which the bond
charge corrections are applied) used in Antechamber's AM1-bcc charge
fitting algorithm are in fact Mulliken charges from an AM1
calculation? If so, does Antechamber perform a single point
calculation on the inputted molecule, or does it do any energy
minimization?

Thanks!

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Evan Kelly
ebkelly_at_ualberta.ca

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