<html><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "> Hi Sara,<div><br class="webkit-block-placeholder"></div><div>TDDFT, at the moment, can be used only for single point calculations.</div><div>For a working example have a look in the tests/QS directories.. there should be 2-3 examples of TDDFT.</div><div><br class="webkit-block-placeholder"></div><div>Cheers</div><div>Teo</div><div><br><div><div>On 27 Mar 2008, at 13:32, chaishuo wrote:</div><br class="Apple-interchange-newline"><blockquote type="cite"><span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: verdana; font-size: 13px; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-align: auto; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0; "><div><font face="宋体" color="#000000">Dear all,</font></div><div><font face="宋体"> I am a new user of the cp2k and I can't get the detailed manual of this program package. Now I use it to perform molecular dynamics simulations, I would like to know whether MD in the excited state is available. Namely whether it could perform MD using TDDFT module. I have tried to edit an input file like this but there are always errors to implement.Can somebody provide me with a sample input section for that? </font></div><div><font face="宋体"></font> </div><div><font face="宋体">Thanks.</font></div><div><font face="宋体" color="#000000">Sara</font></div><br><br><br></span></blockquote></div><br></div></body></html>