Abstract
Ab initio calculations treat molecules as if they were isolated entities with no interactions with their environment. This situation best approximates molecular behavior in a vacuum or in an ideal gas. Chemists, on the other hand, are more interested in characterizing molecules in their natural environment, solutions being perhaps the most important medium. Clearly, if ab initio methods are to make predictions for real chemical problems, they must be able to deal with this issue in some way.
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Veszprémi, T., Fehér, M. (1999). Calculations on Liquids and Solids. In: Quantum Chemistry. Springer, Boston, MA. https://doi.org/10.1007/978-1-4615-4189-9_15
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DOI: https://doi.org/10.1007/978-1-4615-4189-9_15
Publisher Name: Springer, Boston, MA
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