<html><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "> Ciao Erick,<div><br class="webkit-block-placeholder"></div><div>sure it is possible. Please, follow this pseudo-input..</div><div><br class="webkit-block-placeholder"></div><div>&COORD</div><div> D x y z</div><div> D x y z</div><div> O x y z</div><div> H x y z</div><div> H x y z</div><div> O x y z</div><div>&END</div><div><br class="webkit-block-placeholder"></div><div>&KIND H</div><div> BASIS_SET .. </div><div> POTENTIAL ..</div><div>&END</div><div><br class="webkit-block-placeholder"></div><div>&KIND D</div><div> BASIS_SET ..</div><div> POTENTIAL ..</div><div> MASS 2.0</div><div>&END</div><div><br class="webkit-block-placeholder"></div><div>...etc..</div><div><br class="webkit-block-placeholder"></div><div>ciao,</div><div>Teo</div><div><br><div><div>On 21 Nov 2008, at 23:46, Eric Shamay wrote:</div><br class="Apple-interchange-newline"><blockquote type="cite"><p style="margin: 0.0px 0.0px 0.0px 0.0px"><font face="Helvetica" size="3" style="font: 12.0px Helvetica">Does anyone know of how I would specify this in my input file for</font></p> <p style="margin: 0.0px 0.0px 0.0px 0.0px"><font face="Helvetica" size="3" style="font: 12.0px Helvetica">cp2k? Is this possible to do?</font></p> </blockquote></div><br></div></body></html>