<html><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; ">Hello, <div>Looks like your convergence is distance dependent, did you try to decrease threshold for</div><div>two el integrals, maybe that would help, the keyword is if I recall twoel=1.d-22 for example</div><div>in the gthresh line</div><div><br></div><div>Best</div><div>Jacek</div><div><div><div>On May 8, 2009, at 9:10 AM, S. Horvath wrote:</div><br class="Apple-interchange-newline"><blockquote type="cite"><div>Hello all,<br><br>I am extremely new to Molpro, and as such I am trying to run a <br>MR-SO-CISD calculation for the six lowest electronic states of the <br>molecule IBr- using ECPs. I am having convergence issues with the <br>Multi-reference internally contracted CI program (prior to any <br>spin-orbit stuff), even though the error message sounds like it pertains <br>to the MCSCF program not being converged. Moreover, I can truncate the <br>calculation to only run the MCSCF, and the calculation finishes, which <br>leads me to believe that the problem lies with the MRCI program.<br><br>Error:<br> ?Error: MCSCF not converged. This error exit can be avoided using the <br>IGNORE_ERROR option on the ORBITAL directive<br><br>The error message then the "ignore-error option," but I don't really <br>know how this would affect the results of my calculation if I ignore the <br>fact that the MRCI/MCSCF is not converged.<br><br>I've looked through the manual and have not found anything helpful. I've <br>tried the "maxiter" keyword, but to no avail. I also read that the <br>convergence issues arise because the active space is not chosen <br>properly; however, I can run the same calculation at the equilibrium <br>distance (~ 3.12ang) instead of at 12ang (which is what I want...), and <br>the calculation runs to completion. It sounds like the larger <br>internuclear distance is adding an extra lay of difficulty to the <br>calculation, but I'm not sure how or why.<br><br>On a related note, does anyone know why for the calculation at the <br>equilibrium, the SO energies of my 6 states are listed twice? Is this a <br>major problem, or just a silly bug when writing the energies to the <br>output file? Just curious.<br><br>Below is my input file for 12.0 ang. Any advice that you can provide <br>would be most appreciated.<br><br>Thanks so much,<br>Samantha Horvath<br><br>=============================<br>***,ibr-<br>memory,500,M !4 GB memory<br>gprint,basis,orbital,civector<br>gthresh,orbital=1.d-6,civec=1.d-6<br>molecule='IBr-'<br><br>geometry={I;<br> Br,I,R}<br>R=12.00 Ang<br><br>basis={<br>ecp,i,ECP46MDF;<br>sp,i,ECP46MDF;c;<br>s,i,0.030;<br>p,i,0.023;<br>d,i,0.3550,0.1851,0.1025;<br>f,i,0.4330,0.2026;<br><br>ecp,br,ECP28MDF;<br>sp,br,ECP28MDF;c;<br>s,br,0.041;<br>p,br,0.030;<br>d,br,0.7062,0.2639,0.1047;<br>f,br,0.5515,0.2580;<br>}<br><br>cpp,init,2;<br>I,2,1.028,,,1.247;<br>Br,2,0.266,,,2.259;<br><br>{hf;wf,15,1,1;orbital,2100.2} !SCF to obtain sample wf. Used <br>ground-state config.<br><br>{mcscf;maxiter,50;failsafe;<br>occ,5,4,4,0;<br>closed,2,0,0,0;<br>wf,15,1,1; state,2; weight,0.1,0.1;<br>wf,15,2,1; state,2; weight,0.1,0.5;<br>wf,15,3,1; state,2; weight,0.1,0.1;}<br><br>{ci;maxiter,50;occ,5,4,4,0; closed,2,0,0,0; wf,15,1,1; state,2; <br>weight,0.1,0.1; noexc; save,3010.1}<br>{ci;maxiter,50;occ,5,4,4,0; closed,2,0,0,0; wf,15,2,1; state,2; <br>weight,0.1,0.5; noexc; save,3030.1}<br>{ci;maxiter,50;occ,5,4,4,0; closed,2,0,0,0; wf,15,3,1; state,2; <br>weight,0.1,0.1; noexc; save,3050.1}<br><br>{ci;maxiter,50;occ,5,4,4,0; closed,2,0,0,0; wf,15,1,1; state,2; <br>weight,0.1,0.1; save,4010.1}<br>{ci;maxiter,50;occ,5,4,4,0; closed,2,0,0,0; wf,15,2,1; state,2; <br>weight,0.1,0.5; save,4030.1}<br>{ci;maxiter,50;occ,5,4,4,0; closed,2,0,0,0; wf,15,3,1; state,2; <br>weight,0.1,0.1; save,4050.1}<br><br>lsint !call spin-orbit code<br><br>!so calc w/ mcscf<br>{ci;maxiter,50;hlsmat,ecp,3010.1,3030.1,3050.1} !rerun CASSCF with SO info<br><br>!SO calc w/ mrci<br>{ci;maxiter,50;hlsmat,ecp,4010.1,4030.1,4050.1} !rerun CI with SO info<br><br>-- <br>Samantha Horvath<br>McCoy Research Group<br>2144 Newman-Wolfrom<br>*********************<br>120 W. 18th Ave.<br>Box #234<br>Columbus, OH 43210<br>614-688-8180<br><br>_______________________________________________<br>Molpro-user mailing list<br><a href="mailto:Molpro-user@molpro.net">Molpro-user@molpro.net</a><br>http://www.molpro.net/mailman/listinfo/molpro-user<br></div></blockquote></div><br></div><br><br><div apple-content-edited="true"> <span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-align: auto; 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: 0; "><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; 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; "><span class="Apple-style-span" style="border-collapse: separate; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; -webkit-text-decorations-in-effect: none; text-indent: 0px; -webkit-text-size-adjust: auto; text-transform: none; orphans: 2; white-space: normal; widows: 2; word-spacing: 0px; "><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">__________________________________</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">Jacek Klos, Ph. D.</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">Department of Chemistry and Biochemistry</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">University of Maryland</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">College Park, MD 20742 USA</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><span class="Apple-style-span" style="font-family: 'Times New Roman'; font-size: 15px; "><a href="http://www.researcherid.com/rid/A-6457-2008">http://www.researcherid.com/rid/A-6457-2008</a></span></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">__________________________________</div><div><br class="khtml-block-placeholder"></div><div><br class="khtml-block-placeholder"></div><br class="Apple-interchange-newline"></span></span><br class="Apple-interchange-newline"></div></span> </div><br></body></html>