Quacpac TK 1.6.0

New features

  • The default AM1BCC charge model OECharges::AM1BCC now lightly restrains the AM1 geometry optimization to the starting coordinates. This allows the important relaxation of bond and angle degrees of freedom while greatly reducing the potential to alter the molecule’s conformation away from its starting coordinates. AM1 geometry optimization can be suppressed with OECharges::AM1BCCSPt or OECharges::AM1BCCNoSymSPt.

Bug fixes