HYDROGEN BONDS

["E. Lewars" <elewars |-at-| alchemy.chem.utoronto.ca>]

 1997  April 3
 In response to a question by V. Divi about H-bonding computations on
 biomolecules:
 If you want trends rather than reliable absolute numbers, semiempirical
 or 3-21G ab initio calcs _may_ be adequate.  PM3 may be better than AM1 for
 H-bonds.  Also, look in the lit for applications of DFT to H-boding if you
 have access to DFT--its faster than comparable MP2 calcs.
  Some refs:
 H bonds relevant to biomolecules, semiemp and ab in:
 J Comp Chem 13 (1992) 1151
 Modelling H-bonds and other weak bonds: Chem Rev 88 (1988) 871
 6-31G* basis works well: J Org Chem 59 (1994) 803
 Semiemp and ab in: J Org Chem 60 (1995) 1626
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  E. Lewars
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