<!DOCTYPE html PUBLIC "-//W3C//DTD XHTML 1.0 Transitional//EN" "http://www.w3.org/TR/xhtml1/DTD/xhtml1-transitional.dtd">
<html xmlns="http://www.w3.org/1999/xhtml">
<head>
<meta http-equiv="Content-Type" content="text/html; charset=utf-8" />
<title></title>
</head>
<style type="text/css">
<!--
#send_mail {
font-family: "Courier New";
background:#FFFFFF;
color:#000000;
}
#send_mail a {
color:#999999
}
#send_mail a:hover {
color:#0000FF
}
#send_mail div {
color:#000000;
font-family: "Courier New";
font-size:14px;
line-height:150%;
}
#send_mail .usersign {
line-height:100%;
}
-->
</style>
<body id="send_mail">
<div><P>Dear all:<BR> I have written a very small code based on hTST for calculating the zero-point energy (ZPE), ZPE correction to potential barrier, exponential prefactor, and jump frequency of a reaction process. This code can use the output files (containing vibrational freq.) of PWSCF as input. The code package can be download with the link below:</P>
<P><A href="http://www.sciencenet.cn/m/user_content.aspx?id=390066">http://www.sciencenet.cn/m/user_content.aspx?id=390066</A><BR></P>
<P>Additionally, a simple example and a brief tutorial on harmonic transition state theory and on the usage of this code is included in this package.</P>
<P>This simple code has helped me a lot, and I sincerely hope it will be of a little useful to others.</P>
<P>Best Wishes!</P>
<P>Yours Sincerely</P>
<P>L. F. Huang</P>
<P class=usersign align=left>------<BR><BR>======================================================================<BR>L.F.Huang(黄良锋) DFT and phonon physics<BR>======================================================================<BR>Add: Research Laboratory for Computational Materials Sciences,<BR>Instutue of Solid State Physics,the Chinese Academy of Sciences,<BR>P.O.Box 1129, Hefei 230031, P.R.China<BR>Tel: 86-551-5591464-326(office)<BR>Fax: 86-551-5591434<BR>Our group: http://theory.issp.ac.cn<BR>======================================================================<BR></P></div>
</body>
</html>