<html><body><div style="color:#000; background-color:#fff; font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;font-size:16px"><div id="yui_3_16_0_1_1419077235872_2553"></div><div id="yiv0487160600yui_3_16_0_1_1419026812355_2360" dir="ltr" class="" style="">Dear all, </div><div id="yiv0487160600yui_3_16_0_1_1419026812355_2360" dir="ltr" class="" style=""><br class="" style=""></div><div id="yiv0487160600yui_3_16_0_1_1419026812355_2360" dir="ltr" class="" style="">I try to calculate the first excitation energy of water monomer which is nearly 7.5 eV by mrci method, </div><div id="yiv0487160600yui_3_16_0_1_1419026812355_2360" dir="ltr" class="" style="">but from what ever reason i get a very wrong result. I also tested different active spaces but no chance !</div><div id="yiv0487160600yui_3_16_0_1_1419026812355_2360" dir="ltr" class="" style=""><br class="" style=""></div><div id="yiv0487160600yui_3_16_0_1_1419026812355_2360" dir="ltr" class="" style=""></div><div id="yiv0487160600yui_3_16_0_1_1419026812355_2360" dir="ltr" class="" style="">memory,80,m</div><div id="yiv0487160600yui_3_16_0_1_1419026812355_2360" dir="ltr" class="" style="">gthresh,energy=1.d-08</div><div id="yiv0487160600yui_3_16_0_1_1419026812355_2360" dir="ltr" class="" style=""><br class="" style=""></div><div id="yiv0487160600yui_3_16_0_1_1419026812355_2360" dir="ltr" class="" style="">angstrom</div><div id="yiv0487160600yui_3_16_0_1_1419026812355_2360" dir="ltr" class="" style="">geomtyp=xyz</div><div id="yiv0487160600yui_3_16_0_1_1419026812355_2360" dir="ltr" class="" style="">geometry={</div><div id="yiv0487160600yui_3_16_0_1_1419026812355_2360" dir="ltr" class="" style="">O 0.000 0.000 0.0</div><div id="yiv0487160600yui_3_16_0_1_1419026812355_2360" dir="ltr" class="" style="">H 0.757 0.586 0.0</div><div id="yiv0487160600yui_3_16_0_1_1419026812355_2360" dir="ltr" class="" style="">H -0.757 0.586 0.0</div><div id="yiv0487160600yui_3_16_0_1_1419026812355_2360" dir="ltr" class="" style="">}</div><div id="yiv0487160600yui_3_16_0_1_1419026812355_2360" dir="ltr" class="" style="">basis=aug-cc-pVQZ</div><div id="yiv0487160600yui_3_16_0_1_1419026812355_2360" dir="ltr" class="" style="">!---------------------------------------</div><div id="yiv0487160600yui_3_16_0_1_1419026812355_2360" dir="ltr" class="" style="">{hf;wf,10,1;} </div><div id="yiv0487160600yui_3_16_0_1_1419026812355_2360" dir="ltr" class="" style="">!---------------------------------------</div><div id="yiv0487160600yui_3_16_0_1_1419026812355_2360" dir="ltr" class="" style="">{multi;occ,6,2,2,0;closed,0;frozen,0;wf,10,sym=2;state,1}</div><div id="yiv0487160600yui_3_16_0_1_1419026812355_2360" dir="ltr" class="" style="">!---------------------------------------</div><div id="yiv0487160600yui_3_16_0_1_1419026812355_2360" dir="ltr" class="" style="">{mrci;occ,6,2,2,0;closed,0;core,0;wf,10,sym=2;state,1}</div><div id="yiv0487160600yui_3_16_0_1_1419026812355_2360" dir="ltr" class="" style="">!---------------------------------------</div><div class="" style=""></div><div id="yiv0487160600yui_3_16_0_1_1419026812355_2360" dir="ltr" class="" style=""><br class="" style=""></div><div id="yiv0487160600yui_3_16_0_1_1419026812355_2360" dir="ltr" class="" style="">Any idea why this is the case ?</div><div id="yiv0487160600yui_3_16_0_1_1419026812355_2360" dir="ltr" class="" style=""><br></div><div id="yiv0487160600yui_3_16_0_1_1419026812355_2360" dir="ltr" class="" style="">Bests</div><div id="yiv0487160600yui_3_16_0_1_1419026812355_2360" dir="ltr" class="" style="">Martin</div><div></div><div id="yui_3_16_0_1_1419077235872_2553" class="" style=""><br class="" style=""></div></div></body></html>