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</o:shapelayout></xml><![endif]--></head><body lang=ZH-CN link="#0563C1" vlink="#954F72"><div class=WordSection1><p class=MsoNormal><span lang=EN-US style='font-size:10.5pt;font-family:"Calibri","sans-serif";color:#1F497D'>Hi Alan<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.5pt;font-family:"Calibri","sans-serif";color:#1F497D'><o:p> </o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.5pt;font-family:"Calibri","sans-serif";color:#1F497D'>I calculated with your input file and got no error information. Maybe your installation is not complete.<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.5pt;font-family:"Calibri","sans-serif";color:#1F497D'><o:p> </o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.5pt;font-family:"Calibri","sans-serif";color:#1F497D'>Reference energy -75.820892048803<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.5pt;font-family:"Calibri","sans-serif";color:#1F497D'> Correlation energy -0.221694459436<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.5pt;font-family:"Calibri","sans-serif";color:#1F497D'> !RMP2 STATE 1.1 Energy -76.042586508238<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.5pt;font-family:"Calibri","sans-serif";color:#1F497D'><o:p> </o:p></span></p><div style='border:none;border-left:solid blue 1.5pt;padding:0cm 0cm 0cm 4.0pt'><div><div style='border:none;border-top:solid #E1E1E1 1.0pt;padding:3.0pt 0cm 0cm 0cm'><p class=MsoNormal><b><span lang=EN-US style='font-size:11.0pt;font-family:"Calibri","sans-serif"'>From:</span></b><span lang=EN-US style='font-size:11.0pt;font-family:"Calibri","sans-serif"'> molpro-user-bounces@molpro.net [mailto:molpro-user-bounces@molpro.net] <b>On Behalf Of </b>Alan Chien<br><b>Sent:</b> Tuesday, February 18, 2014 4:41 AM<br><b>To:</b> molpro-user@molpro.net<br><b>Subject:</b> [molpro-user] Triplet state calculations<o:p></o:p></span></p></div></div><p class=MsoNormal><span lang=EN-US><o:p> </o:p></span></p><div><p class=MsoNormal><span lang=EN-US>Hello all,<o:p></o:p></span></p><div><p class=MsoNormal><span lang=EN-US><o:p> </o:p></span></p></div><div><p class=MsoNormal><span lang=EN-US>I'm trying to figure out how to triplet state calculations single point energy calculations.<o:p></o:p></span></p></div><div><p class=MsoNormal><span lang=EN-US><o:p> </o:p></span></p></div><div><p class=MsoNormal><span lang=EN-US>It seems that all i have to do is set spin to 2. But all of my runs quit soon after it enters the rmp2 portion of the calculation. <o:p></o:p></span></p></div><div><p class=MsoNormal><span lang=EN-US><o:p> </o:p></span></p></div><div><p class=MsoNormal><span lang=EN-US>Does anything in my input look wrong to anyone?<o:p></o:p></span></p></div><div><p class=MsoNormal><span lang=EN-US><o:p> </o:p></span></p></div><div><p class=MsoNormal><span lang=EN-US><o:p> </o:p></span></p></div><div><div><p class=MsoNormal><span lang=EN-US> ***,H2O Geom Opt.<o:p></o:p></span></p></div><div><p class=MsoNormal><span lang=EN-US> geometry={<o:p></o:p></span></p></div><div><p class=MsoNormal><span lang=EN-US> O 0.3055720076 1.5171722167 -0.0002576327<o:p></o:p></span></p></div><div><p class=MsoNormal><span lang=EN-US> H 1.2948983799 1.4743170340 0.0001818921<o:p></o:p></span></p></div><div><p class=MsoNormal><span lang=EN-US> H 0.0162065756 0.5701892449 0.0094546691<o:p></o:p></span></p></div><div><p class=MsoNormal><span lang=EN-US> }<o:p></o:p></span></p></div><div><p class=MsoNormal><span lang=EN-US> basis=VTZ<o:p></o:p></span></p></div><div><p class=MsoNormal><span lang=EN-US> SET,SPIN=2<o:p></o:p></span></p></div><div><p class=MsoNormal><span lang=EN-US> hf<o:p></o:p></span></p></div><div><p class=MsoNormal><span lang=EN-US> rmp2<o:p></o:p></span></p></div></div><div><p class=MsoNormal><span lang=EN-US><o:p> </o:p></span></p></div><div><p class=MsoNormal><span lang=EN-US>Or does this input work for anyone else? Maybe its my installation that's incorrect?<o:p></o:p></span></p></div><div><p class=MsoNormal><span lang=EN-US><o:p> </o:p></span></p></div><div><p class=MsoNormal><span lang=EN-US>Thanks for any help<o:p></o:p></span></p></div><div><p class=MsoNormal><span lang=EN-US>Alan Chien<o:p></o:p></span></p></div></div></div></div></body></html>