<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_1502460425752_2433">Hello,<br></div><div id="yui_3_16_0_ym19_1_1502460425752_2437"><br id="yui_3_16_0_ym19_1_1502460425752_2438"></div><div id="yui_3_16_0_ym19_1_1502460425752_2439">I was trying to use EOM-CCSD for finding harmonic frequencies of </div><div id="yui_3_16_0_ym19_1_1502460425752_2440">H2O molecule for excited states. </div><div id="yui_3_16_0_ym19_1_1502460425752_2441">First, I optimized the geometry for 2.1 state, see first attachment.</div><div id="yui_3_16_0_ym19_1_1502460425752_2442">Then, I did freq analysis, see second attachment.</div><div id="yui_3_16_0_ym19_1_1502460425752_2443"><br id="yui_3_16_0_ym19_1_1502460425752_2444"></div><div id="yui_3_16_0_ym19_1_1502460425752_2445">However, it looks like that the freqs are calculated for a different electronic state</div><div id="yui_3_16_0_ym19_1_1502460425752_2446">than was used for optimization.</div><div id="yui_3_16_0_ym19_1_1502460425752_2447"><br id="yui_3_16_0_ym19_1_1502460425752_2448"></div><div id="yui_3_16_0_ym19_1_1502460425752_2449">Optimization: Results for state 2.1: Excitation energy 0.36677468 au</div><div id="yui_3_16_0_ym19_1_1502460425752_2450"> </div><div id="yui_3_16_0_ym19_1_1502460425752_2451">Freq: Results for state 2.1: Excitation energy 0.34742486 au </div><div id="yui_3_16_0_ym19_1_1502460425752_2452"> </div><div id="yui_3_16_0_ym19_1_1502460425752_2453">Moreover, the freq output contains the line </div><div id="yui_3_16_0_ym19_1_1502460425752_2454"> ?WARNING: GRADIENT NORM NOT ZERO!</div><div id="yui_3_16_0_ym19_1_1502460425752_2455"> </div><div id="yui_3_16_0_ym19_1_1502460425752_2456">which confirms that the geometry used is not the equillibrium one. </div><div id="yui_3_16_0_ym19_1_1502460425752_2457">Should I set some parameters manually in the freq input?</div><div id="yui_3_16_0_ym19_1_1502460425752_2458">I suspect it is related to the symmetry somehow, but I don't know how to manage it. </div><div id="yui_3_16_0_ym19_1_1502460425752_2459"><br id="yui_3_16_0_ym19_1_1502460425752_2460"></div><div id="yui_3_16_0_ym19_1_1502460425752_2461">Regards,<br></div><div dir="ltr" id="yui_3_16_0_ym19_1_1502460425752_2464">Pablo</div></div></body></html>