hi every one<BR>when there is no parameter for some atom types of a molecule, such as triiodide ion . Quantum mechanics calculation method (DFT MP2) seems to a reasonable solution. the partial charge is easy to calculate by add the key words "ChelpG", but how to calculate the force constant (fc) of the bond , angle ,together with dihedral. If there is someone know, please give some advice. <BR>thank you very much!<BR><!-- sign --><BR>Zhou Jin ming<BR>Shanghai Institute of Organic Chemistry<BR>Computational Chemistry Lab<BR><BR><!-- footer --><BR><BR><BR><BR><FONT style="FONT-SIZE: 14px"><BR><!--广告footer 开始--><BR><!--广告footer 结束--><BR><BR><!--内部footer开始--><BR><BR><BR><BR>
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