From: |
mforster "at@at" nibsc.ac.uk (mforster) |
Date: |
Fri, 13 Mar 1998 11:48:42 GMT |
Subject: |
intermolecular interactions |
Dear Net Chemists
Could some Quantum chemistry experts please offer some advice or
comments on the computation of intermolecular interactions by
quantum methods.
I noticed a recent paper in which the the difference in the (SCF)
energy of an ion pair at some separation (r) relative to the the sum
of the energies of the individual ions was used to estimate the stabilisation
of the ion pair. Does this approach neglect basis set superposition effects
where the 'effective' basis set size grows as the two separate molecules
are brought together. In addition how would such calculations be affected
by numerical basis sets (eg as used by DMOL).
Dr Mark J Forster Ph.D.
Principal Scientist
Informatics Laboratory
National Institute for Biological Standards and Control
Blanche Lane, South Mimms,
Hertfordshire EN6 3QG, United Kingdom.
Tel 01707 654753
FAX 01707 646730
E-mail mforster %! at !% nibsc.ac.uk
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