Hydrogen bonds computational methods

The following table lists the predicted bond energy of hydrogen fluoride computed with various methods using the 6-311-H-G(3df,3pd) basis set. We chose this basis set because it is near the basis set limit for this problem errors that remain can be assumed to arise from the method itself and not from the basis set. 

Scheiner, S., 1991, Calculating the Properties of Hydrogen Bonds by Ab Initio Methods , Rev. Comput. Chem., 2, 165. 

The PPP-MO method has proved extremely successful for the prediction of a wide range of colour properties, and it is currently the most extensively used method for this purpose. It does have some deficiencies. For example, the method carries out its calculations based on rc-electrons only and therefore cannot, except in a rather empirical way, account for some of the subtle effects of a-electrons on colour. Among such effects commonly encountered are hydrogen bonding and steric hindrance. As more and more powerful computing facilities become accessible, there is clear evidence that colour chemists are turning their attention towards the use for colour prediction of more sophisticated molecular orbital techniques which take into account all valence electrons, such as the CNDO and ZINDO approaches, and in due course they may well prove to be the methods of choice. However, at the present time, it has not been established with absolute certainty that these methods will routinely provide superior colour prediction properties. 

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