Subject: H-bonds and Van-der-Waals intereactions

From: Arvydas Tamulis <tamulis|at|mserv.itpa.lt>
Date: Wed, 19 Nov 2003 20:42:43 +0200 (EET)

Dear Netters,

Would you please to advise me good method and programs for the
quantum chemical calculations of supramolecules possessing H-bonds and
Van-der-Waals interactions.

I have done geometry optimization of DNA and Peptide Nucleic Acid (PNA)
fragments during last month using G98 B3LYP 6-311G but not received good
results. Seems DFT is not correct for finding geometry where exist H-bonds
and Van-der-Waals intereactions?

What you can advise better?

Regards, Arvydas Tamulis
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                  Arvydas Tamulis

Doctor of Natural Sciences, senior research fellow

Institute of Theoretical Physics and Astronomy, Vilnius University,
Theoretical Molecular Electronics and Spintronics Research Group,
A. Gostauto 12, Vilnius 2600, Lithuania
e-mails: tamulis|at|itpa.lt  or  arvydas_tamulis|at|yahoo.com
WEBsite: http://www.itpa.lt/~tamulis/
fax: +370-5-2125361
Phones: +370-5-2625036  or  +370-5-2620861
Home address: Didlaukio 27-40, Vilnius 2057, Lithuania
Mobile phone: +370-69919397
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