As far as I know, you don't have an option to choose the type of interpolation to obtain the data in the *.int file. The code uses a linear interpolation technique to obtain the above mentioned data.<br><br>Prasenjit.<br>
<br><div class="gmail_quote">2008/6/12 zhaohscas <<a href="mailto:zhaohscas@yahoo.com.cn">zhaohscas@yahoo.com.cn</a>>:<br><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">
<div class="Ih2E3d">>The first column gives the position along the reaction coordinate while the<br>
>second column gives the energy difference between the first image and the<br>
>images corresponding to the position. Note that this is obtained by doing an<br>
>interpolation.<br>
<br>
</div>Which type of interpolation method should be taken in order to obtain *good* values of these?<br>
<div class="WgoR0d"><br>
----------------<br>
Sincerely yours,<br>
Hongsheng Zhao <<a href="mailto:zhaohscas@yahoo.com.cn">zhaohscas@yahoo.com.cn</a>><br>
Xinjiang Technical Institute of Physics and Chemistry<br>
Chinese Academy of Sciences<br>
<br>
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