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ccw531
Ìú³æ (СÓÐÃûÆø)
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lei0736(½ð±Ò+4,VIP+0):ллÐÂÈË·¢ÑÔ Ê®´ó¡°ÄÍ˼¡±°æÖ÷ÆÀÑ¡»¶Ó²ÎÓëͶƱ http://edu.emuch.net/bbs/viewthread.php?tid=845527&fpage=1
lei0736(½ð±Ò+4,VIP+0):ллÐÂÈË·¢ÑÔ Ê®´ó¡°ÄÍ˼¡±°æÖ÷ÆÀÑ¡»¶Ó²ÎÓëͶƱ http://edu.emuch.net/bbs/viewthread.php?tid=845527&fpage=1
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I assume you are probably referring to solvent effects. Ideally, the rigorous ways to deal with solvent effects are carrying out QM calculations including solvent atoms ( by repeating the calculations for various orientations of solvent molecules and taking a sensible average over all calculations). This is, however, highly impractical. The most common way to calculate solvent effects is to use a "continuum solvent model", where the molecular structure of the solvent is ignored, and the solvent is modeled as a continuous dielectric of an infinite external field that surrounds a cavity containing the solute molecule. Methods for this approximation include: The Quantum-Onsager Self-consistent reaction-field Method The Multipole expansion method The PCM (polarizable-continuum model) method For more details, you may want to read an excellent textbook on quantum chemistry by I. N. Levine. "Quantum Chemistry", Fifth edition, Principle Hall, 2000. page 593. Gaussian should be able to handle solvent effects. But, don't quote me on this. Some expertise is needed here. [ Last edited by ccw531 on 2008-6-20 at 01:23 ] |
2Â¥2008-06-20 01:17:34
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lei0736(½ð±Ò+3,VIP+0):ллÐÂÈË·¢ÑÔ ¹ÄÀøÒ»¸ö Ê®´ó¡°ÄÍ˼¡±°æÖ÷ÆÀÑ¡»¶Ó²ÎÓëͶƱ http://edu.emuch.net/bbs/viewthread.php?tid=845527&fpage=1
lei0736(½ð±Ò+3,VIP+0):ллÐÂÈË·¢ÑÔ ¹ÄÀøÒ»¸ö Ê®´ó¡°ÄÍ˼¡±°æÖ÷ÆÀÑ¡»¶Ó²ÎÓëͶƱ http://edu.emuch.net/bbs/viewthread.php?tid=845527&fpage=1
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implicit solvent model or explicit solvent model. Both are used by different groups for different problems. Actually, we do not consider the solvent effects at first, and just carry out the calculations in vacuum. If the results are greatly deviating with the experimental results, we could add the PCM or CPCM to do the single-point calculations. If there's still some problems, do the PCM or CPCM optimizations. After the above modifications, there's still some possibilities that the calculating results could not explain the experimental results, then you need to use the explicit model. |
3Â¥2008-06-20 04:11:53














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