<div dir="ltr"><div><div><div><div>Dear Rameswar<br><br></div> The error seems to be that molpro is unable to write output due to various reason such as missing record, corrupt<br></div>file system, disk space availability etc. To calculate triplet energy, multi,wf card alone is enough. If there is no degeneracy in<br></div>orbital then molpro should give energy without ambiquity. If there is degeneracy you can deal with problem similar to O2 case using lquant keyword.<br></div>I find that your size of active space is also very small. Check this aspect too.<br></div><div class="gmail_extra"><br><div class="gmail_quote">On Fri, Mar 6, 2015 at 1:10 PM, Rameswar Bhattacharjee <span dir="ltr"><<a href="mailto:rameswarb22@gmail.com" target="_blank">rameswarb22@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div><div><div><div>Thanks Kirk for your suggestion.I have a system of inorganic complex and I have done a single point calculation of the system assuming it is a singlet.<br></div>But how I will do the same calculation assuming that the system is in triplet state.My input for triplet state is shown below<br><br><br>-----------------<br> uhf;<br><br><br>{multi;occ,108,0;closed,106,0;<br>config,wf,214,1,2;state,1;<br>}<br>-------------------<br><br></div>The error is coming like that<br><br>---------------<br> ITER. MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY CHANGE GRAD(0) GRAD(ORB) GRAD(CI) STEP TIME<br><br><br> ERROR WRITING 10507 WORDS AT OFFSET <a href="tel:2436716017" value="+522436716017" target="_blank">2436716017</a>. TO FILE 5 IMPLEMENTATION=df FILE HANDLE= 1025 IERR=-63456<br> ? Error<br> ? I/O error<br> ? The problem occurs in writew<br>-----------------------<br><br></div>So I am not able to get the triplet energy.Is there any mistake in the input.I am using nosym keyword here.<br></div>Thank you once again for your kind reply.<br><br><div><div> <br><br></div></div></div><div class="HOEnZb"><div class="h5"><div class="gmail_extra"><br><div class="gmail_quote">On Fri, Mar 6, 2015 at 3:01 AM, Kirk Peterson <span dir="ltr"><<a href="mailto:kipeters@wsu.edu" target="_blank">kipeters@wsu.edu</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div style="word-wrap:break-word">Dear Rameswar,<div><br></div><div>the wf command is the same as any singlet, it's your occ and closed cards that are most important in this case, i.e., you need to have at least 2 open shells</div><div><br></div><div>regards,</div><div><br></div><div>-Kirk</div><div><br><div><blockquote type="cite"><div><div><div>On Mar 4, 2015, at 8:32 PM, Rameswar Bhattacharjee <<a href="mailto:rameswarb22@gmail.com" target="_blank">rameswarb22@gmail.com</a>> wrote:</div><br></div></div><div><div><div><div dir="ltr"><div>Dear All,<br></div>I want to perform a single point calculation using "multi" method.Now if my system is open shell singlet than, how I will define my "wf" card for the system? Any suggestion will be highly appreciated.Thank you<br><br clear="all"><div><div><br>-- <br><div><div dir="ltr"><div><font face="times new roman, new york, times, serif" size="4">---------------------------------------------------------------------------------------------</font><b><font face="times new roman, new york, times, serif" size="4"><br>"The man who makes no
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Edward John Phelps (1822-1900)</font></b></div><div><font face="times new roman, new
york, times, serif" size="4">---------------------------------------------------------------------------------------------<br><br>Rameswar Bhattacharjee<br>Junior Research Fellow<br>Dept. of Spectroscopy<br>Indian Association for the Cultivation of Science<br>Jadavpur, Kolkata-32<br><br>
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Edward John Phelps (1822-1900)</font></b></div><div><font face="times new roman, new
york, times, serif" size="4">---------------------------------------------------------------------------------------------<br><br>Rameswar Bhattacharjee<br>Junior Research Fellow<br>Dept. of Spectroscopy<br>Indian Association for the Cultivation of Science<br>Jadavpur, Kolkata-32<br><br>
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