Faculty should continue to share their innovative teaching strategies for AEHR integration. Further research should include measurable outcomes of integrating an AEHR throughout a curriculum. [J Nurs Educ. 2016;55(12):716-719.].

The use of computational chemistry tools has become prevalent in a wide variety of research areas. Many researchers are using computational chemistry as an additional tool to explore and gain insight into the problems they are researching. As such it is important to educate future scientists in the capabilities and proper implementation of theoretical tools. In this article we explain a difficult aspect of computational chemistry: calculating accurate interaction energy by correcting for basis set superposition error and fragment relaxation. There are four fundamental methods to calculate an interaction energy using ab initio theory, two of which take into account basis set superposition error. Using the methanol–water complex as a model, we demonstrate how to calculate an interaction energy using these four different methods. Additionally, we perform a comparison of the interaction energies and examine the magnitude of basis set superposition error as a function of basis set size. Fragment relaxation will be discussed in relation to these methods and is an indication of the magnitude of the inductive forces for each monomer.

The physical properties of a diverse group of 12 oxocarbenium ions have been studied with ab initio calculations at the MP2/6‐31+G* level of theory. Based on theoretically derived properties such as molecular equilibrium geometry, dipole moment, and vibrational frequencies, a molecular mechanics (MM3) force field has been developed with the assistance of the programs TORSMART and MPMSR, components of our artificial parameter development and refinement method. The MM3 force field is now able to reproduce bond lengths, bond angles, moments of inertia, dipole moments, torsional energy profiles, and vibrational frequencies of oxocarbenium ions, which will allow further studies of glycoside hydrolysis and their rates of reaction. © 2000 John Wiley & Sons, Inc. J Comput Chem 21: 329–339, 2000

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