<html><head></head><body><div style="color:#000; background-color:#fff; font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;font-size:14px"><div id="yui_3_16_0_ym19_1_1487214900365_3659">Dear Molpro user <br></div><div id="yui_3_16_0_ym19_1_1487214900365_3890"><br></div><div id="yui_3_16_0_ym19_1_1487214900365_3889" dir="ltr">I am using Molpro 2015. I would like to calculate the excitation energy for the first triplet state in formaldehyde.</div><div id="yui_3_16_0_ym19_1_1487214900365_3868" dir="ltr">I set up the following input. It seems the program does not like the triplet=1 in the last line of the input file.</div><div id="yui_3_16_0_ym19_1_1487214900365_3925" dir="ltr">Does anybody know how I can calculate the excitation energy of the triplet state using eom method in molpro?</div><div id="yui_3_16_0_ym19_1_1487214900365_3964" dir="ltr"><br></div><div id="yui_3_16_0_ym19_1_1487214900365_3951" dir="ltr">Thanks,</div><div id="yui_3_16_0_ym19_1_1487214900365_3956" dir="ltr">Behnam<br></div><div id="yui_3_16_0_ym19_1_1487214900365_3867" dir="ltr"><br></div><div id="yui_3_16_0_ym19_1_1487214900365_3808" dir="ltr"><br></div><div id="yui_3_16_0_ym19_1_1487214900365_3809" dir="ltr">{memory,4000,m}<br id="yui_3_16_0_ym19_1_1487214900365_3848">gprint,basis<br id="yui_3_16_0_ym19_1_1487214900365_3849">gexpec,dm,sm,qm<br id="yui_3_16_0_ym19_1_1487214900365_3850">!<br id="yui_3_16_0_ym19_1_1487214900365_3851">basis={C=cc-pVDZ;H=cc-pVDZ;O=cc-pVDZ}<br id="yui_3_16_0_ym19_1_1487214900365_3852">geomtyp=xyz<br id="yui_3_16_0_ym19_1_1487214900365_3853">geometry={<br id="yui_3_16_0_ym19_1_1487214900365_3854">4<br id="yui_3_16_0_ym19_1_1487214900365_3855">geometry input<br id="yui_3_16_0_ym19_1_1487214900365_3856"> C,-0.0679925201, 0.0000000003,-0.6645109199<br id="yui_3_16_0_ym19_1_1487214900365_3857"> O, 0.0133715942,-0.0000000010, 0.6409704366<br id="yui_3_16_0_ym19_1_1487214900365_3858"> H, 0.2989863842, 0.9223294527,-1.1278953688<br id="yui_3_16_0_ym19_1_1487214900365_3859"> H, 0.2989863875,-0.9223294409,-1.1278953968<br id="yui_3_16_0_ym19_1_1487214900365_3860">}<br id="yui_3_16_0_ym19_1_1487214900365_3861">hf<br id="yui_3_16_0_ym19_1_1487214900365_3862">eom,1.4,triplet=1<br></div></div></body></html>