<html><head></head><body><div style="color:#000; background-color:#fff; font-family:標楷體, dfkai-sb;font-size:16px"><div id="yui_3_16_0_ym19_1_1501743306974_6807">Hello,<br></div><div class="qtdSeparateBR"><br><br></div><div class="yahoo_quoted" id="yui_3_16_0_ym19_1_1501743306974_6839" style="display: block;"><div style="font-family: 標楷體, dfkai-sb; font-size: 16px;" id="yui_3_16_0_ym19_1_1501743306974_6838"><div style="font-family: HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif; font-size: 16px;" id="yui_3_16_0_ym19_1_1501743306974_6837"><div class="y_msg_container" id="yui_3_16_0_ym19_1_1501743306974_6843"><div id="yiv6240777370"><div id="yui_3_16_0_ym19_1_1501743306974_6842"><div style="color:#000;background-color:#fff;font-family:標楷體, dfkai-sb;font-size:16px;" id="yui_3_16_0_ym19_1_1501743306974_6841"><div id="yiv6240777370yui_3_16_0_ym19_1_1501742162213_6848"><br></div><div id="yiv6240777370yui_3_16_0_ym19_1_1501742162213_6848">I need to calculate the excitation energies, dipole and quadrupole transitions moments<br></div><div id="yiv6240777370yui_3_16_0_ym19_1_1501742162213_6851">between ground and excited states as well as between different excited states for an atom.</div><div id="yiv6240777370yui_3_16_0_ym19_1_1501742162213_6852">First I ran some tests for He atom. <br></div><div id="yiv6240777370yui_3_16_0_ym19_1_1501742162213_6855"><br></div><div id="yiv6240777370yui_3_16_0_ym19_1_1501742162213_6855">The EOM-CCSD method with the card "eom,-5.1,start=6000.2,save=6000.2,trans=1"<br></div><div id="yiv6240777370yui_3_16_0_ym19_1_1501742162213_6860">gives the following excitation energies:</div><div id="yiv6240777370yui_3_16_0_ym19_1_1501742162213_6861"> Results for state 2.1: 20.936 eV</div><div id="yiv6240777370yui_3_16_0_ym19_1_1501742162213_6862"> Results for state 3.1: 37.788 eV</div><div id="yiv6240777370yui_3_16_0_ym19_1_1501742162213_6863"><br id="yiv6240777370yui_3_16_0_ym19_1_1501742162213_6864"></div><div id="yiv6240777370yui_3_16_0_ym19_1_1501742162213_6865">The first one looks likes the optical forbidden transition 1s^2 1S - 1s2s 1S </div><div id="yiv6240777370yui_3_16_0_ym19_1_1501742162213_6866">What about the state 3.1?</div><div id="yiv6240777370yui_3_16_0_ym19_1_1501742162213_6867"><br id="yiv6240777370yui_3_16_0_ym19_1_1501742162213_6868"></div><div id="yiv6240777370yui_3_16_0_ym19_1_1501742162213_6869">The TD-DFT method with the card "df-tddft,orb=2100.2,nexcit=10"</div><div id="yiv6240777370yui_3_16_0_ym19_1_1501742162213_6870">gives the following values 25.997 eV and 40.775 eV which I am not able to interpret. </div><div id="yiv6240777370yui_3_16_0_ym19_1_1501742162213_6871"><br id="yiv6240777370yui_3_16_0_ym19_1_1501742162213_6872"></div><div id="yiv6240777370yui_3_16_0_ym19_1_1501742162213_6873">Are these methods applicable for my problem?</div><div id="yiv6240777370yui_3_16_0_ym19_1_1501742162213_6874">Or should I use define each state manually with occ-closed-wf commands and use a method like CASSCF?<br></div><div id="yiv6240777370yui_3_16_0_ym19_1_1501742162213_6877">Would it possible to get an example, let's say for dipole-allowed 1s^2 1S - 1s2p 1P transition?</div><div id="yiv6240777370yui_3_16_0_ym19_1_1501742162213_6882">Thank you in advance for you help!</div><div id="yiv6240777370yui_3_16_0_ym19_1_1501742162213_6883"><br id="yiv6240777370yui_3_16_0_ym19_1_1501742162213_6884"></div><div dir="ltr" id="yiv6240777370yui_3_16_0_ym19_1_1501742162213_6885">Pablo</div></div></div></div><br><br></div> </div> </div> </div></div></body></html>