Subject: HYDROGEN BONDS

From: "E. Lewars" <[email-masked]>
Date: Thu, 3 Apr 1997 11:32:32 -0500 (EST)

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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