<div dir="ltr"><div><div><div><div>Thak you sir fo your reply.<br><br></div>The error is like that<br><br>--------------------<br>1PROGRAM * MULTI (Direct Multiconfiguration SCF) Authors: P.J. Knowles, H.-J. Werner (1984) S.T. Elbert (1988)<br><br><br> Number of closed-shell orbitals: 106 ( 106 )<br> Number of active orbitals: 2 ( 2 )<br> Number of external orbitals: 358 ( 358 )<br><br> State symmetry 1<br><br> Number of electrons: 2 Spin symmetry=Triplet Space symmetry=1<br> Number of states: 1<br> Number of CSFs: 1<br><br> Maximum number of shells: 1<br> Maximum number of spin couplings: 1<br><br> Storage for configuration lists 4, coupling coefficients 2, address lists 0<br><br> Molecular orbitals read from record 2100.2 Type=UHF/NATURAL (state 1.1)<br><br> Wavefunction dump at record 2140.2<br><br> Convergence thresholds 0.10E-01 (gradient) 0.43E-05 (energy) 0.10E-02 (step length)<br><br> Eigenvalues of redundancy matrix<br> 1- 1 0.000000<br><br> Number of orbital rotations: 38876 ( 212 Core/Active 37948 Core/Virtual 0 Active/Active 716 Active/Virtual)<br> Total number of variables: 38877<br><br><br> ITER. MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY CHANGE GRAD(0) GRAD(ORB) GRAD(CI) STEP TIME<br><br> 1 29 7 0 -3122.29911403 -3122.29912343 -0.00000940 0.00168131 0.00000000 0.00000000 0.64D-02 2836.24<br><br> ERROR WRITING 32768 WORDS AT OFFSET 1540492288. TO FILE 7 IMPLEMENTATION=df FILE HANDLE= 1022 IERR=******<br> ? Error<br> ? I/O error<br> ? The problem occurs in writew<br> 603,2 Bot<br>----------------------<br><br><br></div>So the job always enter to the multi program and after one iteration it is terminating..<br><br></div>Ihave changed me input slightly.Now it looks like following<br>---------------<br>basis=svp<br><br>{uhf;occ,108;closed,106;wf,214,1,2;<br>orbital,2100.2<br>}<br><br>{multi;occ,108;closed,106;<br>config,wf,214,1,2;state,1;<br>start,2100.2;<br>}<br>------------<br><br><br></div><div>if the problem is about diskspace than how can I increase the disk spacw???<br><br></div><div>Thaks<br></div><div><br></div></div><div class="gmail_extra"><br><div class="gmail_quote">On Fri, Mar 6, 2015 at 8:44 PM, 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">Hi Rameswar, <div><br></div><div>looks to me like you're running out of disk space?</div><div><br></div><div>best,</div><div><br></div><div>-Kirk<div><div class="h5"><br><div><br><div><blockquote type="cite"><div>On Mar 5, 2015, at 11:40 PM, Rameswar Bhattacharjee <<a href="mailto:rameswarb22@gmail.com" target="_blank">rameswarb22@gmail.com</a>> wrote:</div><br><div><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 2436716017. 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="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
mistakes does not usually make anything."</font></b></div><div><b><font face="times new
roman, new york, times, serif" size="4">
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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mistakes does not usually make anything."</font></b></div><div><b><font face="times new
roman, new york, times, serif" size="4">
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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mistakes does not usually make anything."</font></b></div><div><b><font face="times new
roman, new york, times, serif" size="4">
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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