<div dir="ltr">Hey guys. A bit of an update. I think i figured out the symmetry thing by talking to someone who knew a bit about that topic.<div><br></div><div>So my revised output, where I'm fully specifying the symmetry of the wave function for completeness' sake is shown below. However, I still get errors after the SCF portion. And I used print,orbitals so i could explicitly get the symmetry of my MOs of the closed shell ethylene molecule (in a previous calculation), so I would know what the symmetry of the triplet state should be. </div>
<div><br></div><div>It still doesn't work! giving an error message in stdout shown below. The last couple lines of the output are also shown. Now I'm starting to think that I have to play around with occ,closed,core settings since its "ambiguous" as to which of the virtual orbitals the excited electron would be in since they are all of the same symmetry (Ag)? </div>
<div><br></div><div>As always, any input would be helpful. Sorry for the long read.</div><div>~Alan Chien</div><div><br></div><div><span style="font-family:arial,sans-serif;font-size:13px">------------------------------</span><span style="font-family:arial,sans-serif;font-size:13px">-------------</span><br>
</div><div><span style="font-family:arial,sans-serif;font-size:13px"><b>Molpro input</b></span></div><div><span style="font-family:arial,sans-serif;font-size:13px">------------------------------</span><span style="font-family:arial,sans-serif;font-size:13px">-------------</span><span style="font-family:arial,sans-serif;font-size:13px"><br>
</span></div><div><div>***,Ethylene Test</div><div> geometry={</div><div> C -2.0293377388 1.5831581629 0.0000000000</div><div> C -0.6979276316 1.6261615210 -0.0000000000</div><div> H -2.5974389181 2.2373976708 0.6547741027</div>
<div> H -2.5540361699 0.8936222030 -0.6547741027</div><div> H -0.1732292005 2.3156974809 0.6547741027</div><div> H -0.1298264523 0.9719220131 -0.6547741027</div><div> }</div><div>
gprint,orbital</div><div> basis=VTZ</div><div> {hf;wf,nelec=16,symmetry=1,spin=2}</div><div> {rmp2;core}</div></div><div><span style="font-family:arial,sans-serif;font-size:13px">------------------------------</span><span style="font-family:arial,sans-serif;font-size:13px">-------------</span><span style="font-family:arial,sans-serif;font-size:13px"><br>
</span></div><div><span style="font-family:arial,sans-serif;font-size:13px"><br></span></div><div><span style="font-family:arial,sans-serif;font-size:13px"><br></span></div><div><span style="font-family:arial,sans-serif;font-size:13px"><br>
</span></div><div><span style="font-family:arial,sans-serif;font-size:13px">------------------------------</span><span style="font-family:arial,sans-serif;font-size:13px">-------------</span><span style="font-family:arial,sans-serif;font-size:13px"><br>
</span></div><div><span style="font-family:arial,sans-serif;font-size:13px"><b>Stdout error</b></span></div><div><span style="font-family:arial,sans-serif;font-size:13px">------------------------------</span><span style="font-family:arial,sans-serif;font-size:13px">-------------</span><span style="font-family:arial,sans-serif;font-size:13px"><br>
</span></div><div><div>Received signal 11 Segmentation violation</div><div>0:0:fehler:: 1</div><div>(rank:0 hostname:hst1 pid:13520):ARMCI DASSERT fail. src/common/armci.c:ARMCI_Error():208 cond:0</div><div>Last System Error Message from Task 0:: Inappropriate ioctl for device</div>
<div>--------------------------------------------------------------------------</div><div>MPI_ABORT was invoked on rank 0 in communicator MPI COMMUNICATOR 4 DUP FROM 0 </div><div>with errorcode 1.</div><div><br></div><div>
NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.</div><div>You may or may not see output from other processes, depending on</div><div>exactly when Open MPI kills them.</div><div>--------------------------------------------------------------------------</div>
<div>--------------------------------------------------------------------------</div><div>mpirun has exited due to process rank 0 with PID 13520 on</div><div>node node1 exiting without calling "finalize". This may</div>
<div>have caused other processes in the application to be</div><div>terminated by signals sent by mpirun (as reported here).</div><div>--------------------------------------------------------------------------</div></div>
<div><br></div><div><br></div><div><br></div><div><span style="font-family:arial,sans-serif;font-size:13px">------------------------------</span><span style="font-family:arial,sans-serif;font-size:13px">-------------</span><br>
</div><div><font face="arial, sans-serif"><b>Last few lines of output</b> - I'm confused as to why it says its trying to access UHF info even though earlier it says ROHF was run. I assume it's just a textual bug.</font></div>
<div><span style="font-family:arial,sans-serif;font-size:13px">------------------------------</span><span style="font-family:arial,sans-serif;font-size:13px">-------------</span><span style="font-family:arial,sans-serif;font-size:13px"><br>
</span></div><div><div>1PROGRAM * RMP2 (Restricted open-shell) Authors: U. Schumann, H.-J. Werner, 2001</div><div><br></div><div><br></div><div> Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06</div><div>
<br></div><div> Number of core orbitals: 2 ( 2 ) </div><div> Number of closed-shell orbitals: 5 ( 5 ) </div><div> Number of active orbitals: 2 ( 2 ) </div><div> Number of external orbitals: 107 ( 107 )</div>
<div><br></div><div> Reading UHF information from record 2100.2</div><div><br></div><div> GLOBAL ERROR fehler on processor 0 </div></div><div><span style="font-family:arial,sans-serif;font-size:13px">------------------------------</span><span style="font-family:arial,sans-serif;font-size:13px">-------------</span><span style="font-family:arial,sans-serif;font-size:13px"><br>
</span></div></div><div class="gmail_extra"><br><br><div class="gmail_quote">On Wed, Jan 22, 2014 at 3:12 PM, Alan Chien <span dir="ltr"><<a href="mailto:alandc@umich.edu" target="_blank">alandc@umich.edu</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">Hello again, still testing Molpro with ethylene test cases, and I've been spending some time trying to calculate triplet state energies w/ MP2.<div>
<br></div><div>The problem is that I keep running into seg faults at the start of the RMP2 calc. I think it has something to do with how I define the wave function, but as I never had to do that in qchem, I'm sort of at a loss. In particular, I am quite confused about the symmetry option of the WF card. I'm not sure if I need it or not for calculating the triplet state energy. ANd if I do need it, I'm really not quite sure what number would correspond to the ground triplet state of ethylene.</div>
<div><br></div><div>Below is my mol pro input and the analogous qchem input.</div><div><br></div><div>Any help is appreciated,</div><div>ALan Chien</div><div><br></div><div>-------------------------------------------</div>
<div>Molpro input</div><div>-------------------------------------------<br>
</div><div><div>***, Ethylene Test</div><div>geometry={</div><div>C -2.0293377388 1.5831581629 0.0000000000 </div><div>C -0.6979276316 1.6261615210 -0.0000000000</div><div>H -2.5974389181 2.2373976708 0.6547741027</div>
<div>H -2.5540361699 0.8936222030 -0.6547741027</div><div>H -0.1732292005 2.<a href="tel:3156974809" value="+13156974809" target="_blank">3156974809</a> 0.6547741027</div><div>H -0.1298264523 0.<a href="tel:9719220131" value="+19719220131" target="_blank">9719220131</a> -0.6547741027</div>
<div>}</div><div>
basis=VTZ</div><div>{hf;wf,spin=2}</div><div>{rmp2;core} !core so that core electrons are correlated so I can check energies with below qchem input, which automatically correlates core electrons</div></div><div>-------------------------------------------<br>
</div><div><br></div><div><br></div><div>-------------------------------------------<br></div><div>Qchem input</div><div>-------------------------------------------<br></div><div><div>$molecule</div><div>0 3</div><div>C -2.0293377388 1.5831581629 0.0000000000 </div>
<div>C -0.6979276316 1.6261615210 -0.0000000000</div><div>H -2.5974389181 2.2373976708 0.6547741027</div><div>H -2.5540361699 0.8936222030 -0.6547741027</div><div>H -0.1732292005 2.<a href="tel:3156974809" value="+13156974809" target="_blank">3156974809</a> 0.6547741027</div>
<div>H -0.1298264523 0.<a href="tel:9719220131" value="+19719220131" target="_blank">9719220131</a> -0.6547741027</div><div>$end</div><div><br></div><div>$rem</div><div>Exchange HF</div><div>Correlation MP2 </div>
<div><br></div><div>basis cc-pvtz</div><div><br></div><div>
symmetry false</div><div>sym_ignore true</div><div>unrestricted false</div><div><br></div><div>jobtype sp</div><div><br></div><div>$end</div></div><div>-------------------------------------------<br>
</div><div><br></div></div>
</blockquote></div><br></div>