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What is AM1: A New Quantum Mechanical Model about?

This document describes the development of a new quantum mechanical molecular model called AM1 based on the NDDO approximation. AM1 aims to overcome weaknesses of previous models like MNDO, particularly the failure to reproduce hydrogen bonds, without increasing computational time. Parameters for AM1 have been developed for C, H, O, and N. Test results for 167 molecules show improvements over previous models like MNDO in reproducing experimental data.

Author

LuzyaneJaimesOrtiz

Language

EN