<html><head><base href="x-msg://208/"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; ">Alexander,<div><br></div><div>13 iterations in the CASSCF is actually quite a bit for Molpro. In any event it looks to me like the reference CI for the CASPT2 was very close to converging, so just do what it suggests and you should be fine. Note that the option to increase is "maxiti". Try the following:</div><div><br></div><div><div><span class="Apple-style-span" style="border-collapse: separate; font-family: Helvetica; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; font-size: medium; "><div fpstyle="1" ocsi="0"><div style="direction: ltr; font-family: Tahoma; color: rgb(0, 0, 0); font-size: 13px; "><div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; font: normal normal normal 10px/normal Helvetica; color: rgb(26, 26, 24); "><span class="Apple-style-span" style="font-size: small; "><font class="Apple-style-span" face="Tahoma">{rs2c,shift=0.3,thrvar=1.0d-8,thrden=1.0d-8;maxit,100,200;state,1,4}</font></span></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; font: normal normal normal 10px/normal Helvetica; color: rgb(26, 26, 24); "><span class="Apple-style-span" style="font-size: small; "><font class="Apple-style-span" face="Tahoma">{rs2c,shift=0.3,thrvar=1.0d-8,thrden=1.0d-8;maxit,100,200;state,1,5}</font></span></div></div></div></div></span></div><div><span class="Apple-style-span" style="border-collapse: separate; font-family: Helvetica; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; font-size: medium; "><div fpstyle="1" ocsi="0"><div style="direction: ltr; font-family: Tahoma; color: rgb(0, 0, 0); font-size: 13px; "><div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; font: normal normal normal 10px/normal Helvetica; color: rgb(26, 26, 24); "><span class="Apple-style-span" style="font-size: small; "><font class="Apple-style-span" face="Tahoma"><br></font></span></div></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; font: normal normal normal 10px/normal Helvetica; color: rgb(26, 26, 24); "><span class="Apple-style-span" style="font-size: small; "><font class="Apple-style-span" face="Tahoma">regards,</font></span></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; font: normal normal normal 10px/normal Helvetica; color: rgb(26, 26, 24); "><span class="Apple-style-span" style="font-size: small; "><font class="Apple-style-span" face="Tahoma"><br></font></span></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; font: normal normal normal 10px/normal Helvetica; color: rgb(26, 26, 24); "><span class="Apple-style-span" style="font-size: small; "><font class="Apple-style-span" face="Tahoma">Kirk</font></span></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; font: normal normal normal 10px/normal Helvetica; color: rgb(26, 26, 24); "><span class="Apple-style-span" style="font-size: small; "><font class="Apple-style-span" face="Tahoma"><br></font></span></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; font: normal normal normal 10px/normal Helvetica; color: rgb(26, 26, 24); "><span class="Apple-style-span" style="font-size: small; "><font class="Apple-style-span" face="Tahoma"><br></font></span></div></div></div></span></div><div><div>On Jan 5, 2011, at 1:21 PM, Alexander Sokolov wrote:</div><br class="Apple-interchange-newline"><blockquote type="cite"><span class="Apple-style-span" style="border-collapse: separate; font-family: Helvetica; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; font-size: medium; "><div fpstyle="1" ocsi="0"><div style="direction: ltr; font-family: Tahoma; color: rgb(0, 0, 0); font-size: 13px; "><div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; font: normal normal normal 10px/normal Helvetica; color: rgb(26, 26, 24); "><span class="Apple-style-span" style="font-size: small; "><font class="Apple-style-span" face="Tahoma">Dear MOLPRO Users/Developers,</font></span></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; font: normal normal normal 10px/normal Helvetica; color: rgb(26, 26, 24); min-height: 12px; "><span class="Apple-style-span" style="font-size: small; "><font class="Apple-style-span" face="Tahoma"><br></font></span></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; font: normal normal normal 10px/normal Helvetica; color: rgb(26, 26, 24); "><span class="Apple-style-span" style="font-size: small; "><font class="Apple-style-span" face="Tahoma">I have a question regarding the following problem. I am using MOLPRO 2006.1 and I am running CASSCF(10x10)/CASPT2 calculations for the ground and excited states of a transition metal complex with ECP. Calculations for the GS and first two excited states complete without any problems. </font></span></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; font: normal normal normal 10px/normal Helvetica; color: rgb(26, 26, 24); "><span class="Apple-style-span" style="font-size: small; "><font class="Apple-style-span" face="Tahoma"></font></span><span class="Apple-style-span" style="font-family: Tahoma; font-size: small; ">However, when I'm running calculations for the 3d and 4th excited states, C<span class="Apple-style-span" style="font-size: 13px; "><span class="Apple-style-span" style="font-size: small; color: rgb(26, 26, 24); ">ASPT2 calculation gives a very strange error:<br></span></span> NO CONVERGENCE IN REFERENCE CI AFTER 50 ITERATIONS. DEMAX= 0.87D-07 VRMAX= 0.17D-07</span></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; font: normal normal normal 10px/normal Helvetica; color: rgb(26, 26, 24); "><span class="Apple-style-span" style="font-family: Tahoma; font-size: small; "> PLEASE INCREASE MAXITI AND RETRY!</span></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; font: normal normal normal 10px/normal Helvetica; color: rgb(26, 26, 24); "><span class="Apple-style-span" style="font-family: Tahoma; font-size: small; "><br></span></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; font: normal normal normal 10px/normal Helvetica; color: rgb(26, 26, 24); "><span class="Apple-style-span" style="font-family: Tahoma; font-size: small; ">My CASSCF calculation converges in 13 iterations, so the convergence shouldn't be a problem.</span></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; font: normal normal normal 10px/normal Helvetica; color: rgb(26, 26, 24); "><span class="Apple-style-span" style="font-family: Tahoma; font-size: small; ">Here's the portion of my input file:</span></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; font: normal normal normal 10px/normal Helvetica; color: rgb(26, 26, 24); "><span class="Apple-style-span" style="font-family: Tahoma; font-size: small; "><br></span></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; font: normal normal normal 10px/normal Helvetica; color: rgb(26, 26, 24); "><span class="Apple-style-span" style="font-size: small; "><font class="Apple-style-span" face="Tahoma">{rhf;occ,49;wf,98,1,0;maxit,100;orbital,2100.2}</font></span></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; font: normal normal normal 10px/normal Helvetica; color: rgb(26, 26, 24); "><span class="Apple-style-span" style="font-size: small; "><font class="Apple-style-span" face="Tahoma">{multi,energy=1.0d-12,maxit=20;occ,54;closed,44;start,2100.2;wf,98,1,0;state,5;canonical,ci}</font></span></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; font: normal normal normal 10px/normal Helvetica; color: rgb(26, 26, 24); "><span class="Apple-style-span" style="font-size: small; "><font class="Apple-style-span" face="Tahoma">{rs2c,shift=0.3,thrvar=1.0d-8,thrden=1.0d-8;maxit,100;state,1,4}</font></span></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; font: normal normal normal 10px/normal Helvetica; color: rgb(26, 26, 24); "><span class="Apple-style-span" style="font-size: small; "><font class="Apple-style-span" face="Tahoma">{rs2c,shift=0.3,thrvar=1.0d-8,thrden=1.0d-8;maxit,100;state,1,5}</font></span></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; font: normal normal normal 10px/normal Helvetica; color: rgb(26, 26, 24); min-height: 12px; "><font class="Apple-style-span" face="Tahoma"><span class="Apple-style-span" style="font-size: small; "><br></span></font></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; font: normal normal normal 10px/normal Helvetica; color: rgb(26, 26, 24); "><span class="Apple-style-span" style="font-size: small; "><font class="Apple-style-span" face="Tahoma">Does it mean anything? And is it possible to avoid this error?</font></span></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; font: normal normal normal 10px/normal Helvetica; color: rgb(26, 26, 24); min-height: 12px; "><span class="Apple-style-span" style="font-size: small; "><font class="Apple-style-span" face="Tahoma"><br></font></span></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; font: normal normal normal 10px/normal Helvetica; color: rgb(26, 26, 24); "><span class="Apple-style-span" style="font-size: small; "><font class="Apple-style-span" face="Tahoma">Thank you very much for your help,</font></span></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; font: normal normal normal 10px/normal Helvetica; color: rgb(26, 26, 24); min-height: 12px; "><span class="Apple-style-span" style="font-size: small; "><font class="Apple-style-span" face="Tahoma"><br></font></span></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; font: normal normal normal 10px/normal Helvetica; color: rgb(26, 26, 24); "><span class="Apple-style-span" style="font-size: small; "><font class="Apple-style-span" face="Tahoma">Alexander Sokolov</font></span></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; font: normal normal normal 10px/normal Helvetica; color: rgb(26, 26, 24); "><br></div></div><div><div style="font-family: Tahoma; font-size: 13px; "></div></div></div>_______________________________________________<br>Molpro-user mailing list<br><a href="mailto:Molpro-user@molpro.net">Molpro-user@molpro.net</a><br><a href="http://www.molpro.net/mailman/listinfo/molpro-user">http://www.molpro.net/mailman/listinfo/molpro-user</a><br></div></span></blockquote></div><br></div></body></html>