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01ÄêµÄһƪJCP˵PW91·ºº¯±íÏÖ»¹²»´í¡£µ±È»DFTµÄ벡¾ÍÊDz»Ò»¶¨Äܹ»Í¨¹ýÔö´ó»ù×éÀ´ÏµÍ³¸Ä½ø¼ÆËã½á¹ûµÄ¾«¶È¡£µ½ÏÖÔÚÒѾ­³öÀ´Á˸ü¶à¸üºÃµÄ·ºº¯£¬»¹ÓÐDFT-D·½·¨µÈ£¬PW91¿ÉÄܾͲ»ÊÇ×î¼ÑÑ¡ÔñÁË¡£

J. Chem. Phys. 114, 3949 (2001)

Interaction energies of van der Waals and hydrogen bonded systems
calculated using density functional theory: Assessing the PW91 model

The present study shows that DFT using the PW91 functional
is potentially useful for the evaluation of nonbonded
interactions. This is certainly true for hydrogen bonded systems
where the error in the computed binding energy is well
below 20% in the worst case.

The basis set dependence of the DFT interaction energies
using the PW91 functional is relatively small, being in
the range of 20%. The basis set dependence of the interaction
energies of the hydrogen bonded systems is less than 7% ~or
less than 0.5 kcal/mol! in the worst case, if the cc-pVTZ and
larger basis sets are used. However, in contrast to the wave
function methods, an improvement of the basis set does not
necessarily lead to an improvement of the result.
2Â¥2009-12-12 05:25:25
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