<html><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; ">Your input has numerous errors! Here is one that has a chance of working (it is too long for me to really check). Note that there is a hint of a conceptual misunderstanding of state-averaged MCSCF in your input. If you do two or more states together, you get just one set of orbitals. If you want separate orbitals for subsequent state-selective CI, you should run multi several times.<div>Peter</div><div><br></div><div><div> ***,coupling constants</div><div> memory,300,m;</div><div> basis = aug-cc-pvdz</div><div> geomtyp = xyz</div><div> geometry = {5,</div><div> cartecian</div><div> b 0.000000 0.000000 0.692984</div><div> b -0.002771 1.607144 0.509578</div><div> b 0.005670 0.785356 -0.856070</div><div> b -0.005670 -0.785356 -0.856070</div><div> b 0.002771 -1.607144 0.509578</div><div> }</div><div> {rhf;occ,7,6;open,1.2;wf,25,2,1,save,2130.3;}</div><div> {multi;occ,9,8;closed,6,3;start,2130.3;wf,25,2,1;state,2;</div><div> wf,25,1,1;state,2;}</div><div> {mrci;occ,9,8;closed,6,3;wf,25,2,1;state,2;option,maxiti=126;}</div><div> {mrci;occ,9,8;closed,6,3;wf,25,1,1;state,2;option,maxiti=126;}</div><div><br></div><div><div>On 11 Dec 2008, at 04:32, Rajagopala Reddy seelam wrote:</div><br class="Apple-interchange-newline"><blockquote type="cite"><table cellspacing="0" cellpadding="0" border="0"><tbody><tr><td valign="top" style="font: inherit;"><div id="yiv1106970811"><div id="yiv542878479">hai,<br> I am trying to get the excited state energies of b5 cluster using mrci method with cas space (7,8).following is my input<br><br>!Distortion along normal mode N 2 by - 0.100 Q<br> ***,coupling constants<br> memory,300,m;<br> basis = aug-cc-pvdz<br> geomtyp = xyz<br> geometry = {5,<br> cartecian<br> b 0.000000 0.000000 0.692984<br> b -0.002771 1.607144 0.509578<br> b 0.005670 0.785356 -0.856070<br> b -0.005670 -0.785356 -0.856070<br> b 0.002771 -1.607144 0.509578<br> end}<br> rhf,occ,7,5;open,1.2;wf,25,2,1,save,2130.3;<br> multi;occ,9,8;closed,6,3;start,2130.3;wf,25,2,1;state,2;orbital,2141.2;<br> wf,25,1,1;state,2;orbital,2142.2;<br> mrci,occ,9,8;closed,6,3;start,2141.2;wf,25,2,1;state,2;maxiti=126;<br> mrci,occ,9,8;closed,6,3;start,2142.2;wf,25,1,1;state,2;maxiti=126;<br><br>The first mrci calculation successfully completed.for the second mrci calculation it showing the following error message.<br><br><br>SETTING MAXITI = 126.00000000<br><br>1PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987<br><br><br><br> ERROR EXIT<br> CURRENT STACK: CIINP CIPRO MAIN<br><br><br> **********************************************************************************************************************************<br> DATASETS * FILE NREC LENGTH (MB) RECORD NAMES<br> 1 20 72.87 600 500 700 960 900 950 970 1000 1100 1400<br> BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S T<br> 1410 1200 1210 1080 1600 129 1650 1300 1700 1380<br> V H0 H01 AOSYM SMH P2S MOLCAS ERIS OPER JKOP<br><br> 2 4 0.94 700 1000 2100 2142<br> GEOM BASIS RHF MCSCF<br><br> PROGRAMS * TOTAL MRCI MRCI MULTI RHF-SCF INT<br> CPU TIMES * 14282.34 0.00 14263.88 12.28 3.36 2.77<br> REAL TIME * 14464.38 SEC<br> DISK USED * 1.42 GB<br> **********************************************************************************************************************************<br><br> GA ERROR termxy<br><br> GA ERROR ^@^@^@^@<br>0:0:termxy:: 0<br> 0: ARMCI aborting 0 (0).<br>tmp = /home/smgr1/pdir//usr/local/lib/molpro-mpp-Linux-i686-i4-2002.6/molprop_2002_6_i4_p4_tcgmsg.exe.p<br> Creating: host=galaxy.chem.uohyd.ernet.in, user=smgr1,<br> file=/usr/local/lib/molpro-mpp-Linux-i686-i4-2002.6/molprop_2002_6_i4_p4_tcgmsg.exe, port=58754<br> <br><br> I had some other problem with some distorted geometry of the above compound.Now it is memory problem.The following is my input.<br><br>!Distortion along normal mode N 1 by + 0.100 Q<br> ***,coupling constants<br> memory,300,m;<br> basis = aug-cc-pvdz<br> geomtyp = xyz<br> geometry = {5,<br> cartecian<br> b 0.008160 0.000000 0.692984<br> b -0.004628 1.607144 0.509578<br> b 0.000548 0.785356 -0.856070<br> b 0.000548 -0.785356 -0.856070 <br> b -0.004628 -1.607144 0.509578<br> end} <br> rhf,occ,8,5;open,1.2;wf,25,2,1,save,2130.3;<br> multi;occ,10,7;closed,6,3;start,2130.3;wf,25,2,1;state,2;orbital,2141.2;<br> wf,25,1,1;state,2;orbital,2142.2;<br> mrci,occ,10,7;closed,6,3;start,2141.2;wf,25,2,1;state,2;maxiti=126;<br> mrci,occ,10,7;closed,6,3;start,2142.2;wf,25,1,1;state,2;maxiti=126;<br><br>In this case first mrci command was successfully completed but the second mrci command showing the problem <br>the following is the error message <br><br><br> SETTING MAXITI = 126.00000000<br><br>1PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987<br><br><br><br> ERROR EXIT<br> CURRENT STACK: CIINP CIPRO MAIN<br><br><br> **********************************************************************************************************************************<br> insufficient memory available - require 15 have 0<br> the request was for real words<br><br> ERROR EXIT<br> CURRENT STACK: CIINP CIPRO MAIN<br><br> RECURSIVE CALL OF ERROR HANDLER, FILE INFORMATION MAY BE LOST<br><br> EMERGENCY STOP<br><br> GA ERROR termxy<br><br> GA ERROR ^@^@^@^@<br>-1087843272(s):0:termxy:: 0<br>tmp = /home/smgr1/pdir//usr/local/lib/molpro-mpp-Linux-i686-i4-2002.6/molprop_2002_6_i4_p4_tcgmsg.exe.p<br> Creating: host=galaxy.chem.uohyd.ernet.in, user=smgr1,<br> file=/usr/local/lib/molpro-mpp-Linux-i686-i4-2002.6/molprop_2002_6_i4_p4_tcgmsg.exe, port=59070<br>"m01.out" 647L, 32235C <br><br>I increased the memory from 300 to 500 but it showing that cannot allowcate such memory.Are these occuring from the system default.<br>One more doubt I am saving the Mcscf orbital into 2141.2 and 2142.2, but all orbitals are saved into 2142.2. <br><br>Can anyone give the remedy for these problems.<span style="color: rgb(255, 64, 64); font-style: italic;"><br> Rajagopala Reddy.Seelam</span><br><br><div style="text-align: right;"><span style="color: rgb(255, 64, 64);"></span></div></div></div></td></tr></tbody></table><br> <!--7--><hr size="1"> Be the first one to try the new Messenger 9 Beta! <a href="http://in.rd.yahoo.com/tagline_messenger_7/*http://in.messenger.yahoo.com/win/"> Click here.</a>_______________________________________________<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></blockquote></div><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: 13px; 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; border-spacing: 0px 0px; color: rgb(0, 0, 0); font-family: Helvetica; font-size: 13px; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-align: auto; -khtml-text-decorations-in-effect: none; text-indent: 0px; -apple-text-size-adjust: auto; text-transform: none; orphans: 2; white-space: normal; widows: 2; word-spacing: 0px; "><span class="Apple-style-span" style="border-collapse: separate; border-spacing: 0px 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; text-align: auto; -khtml-text-decorations-in-effect: none; text-indent: 0px; -apple-text-size-adjust: auto; text-transform: none; orphans: 2; white-space: normal; widows: 2; word-spacing: 0px; "><span class="Apple-style-span" style="border-collapse: separate; border-spacing: 0px 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; text-align: auto; -khtml-text-decorations-in-effect: none; text-indent: 0px; -apple-text-size-adjust: auto; text-transform: none; orphans: 2; white-space: normal; widows: 2; word-spacing: 0px; "><span class="Apple-style-span" style="border-collapse: separate; border-spacing: 0px 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; text-align: auto; -khtml-text-decorations-in-effect: none; text-indent: 0px; -apple-text-size-adjust: auto; text-transform: none; orphans: 2; white-space: normal; widows: 2; word-spacing: 0px; "><div style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; ">--</span></div><div style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; ">Prof. Peter J. Knowles </span></div><div style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; ">School of Chemistry, Cardiff University, Main Building, Park Place, Cardiff CF10 3AT, UK</span></div><div style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; ">Telephone: +44 29208 79182 Fax: +44 2920874030 Email <a href="mailto:KnowlesPJ@Cardiff.ac.uk">KnowlesPJ@Cardiff.ac.uk</a> </span></div><div style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; ">WWW <span class="Apple-style-span" style="font-size: 13px; "><a href="http://www.cardiff.ac.uk/chemy/contactsandpeople/academicstaff/knowles.html">http://www.cardiff.ac.uk/chemy/contactsandpeople/academicstaff/knowles.html</a></span></span></div><br class="Apple-interchange-newline"></span></span></span></span></div></span> </div><br></div></body></html>