<div dir="ltr">Hello,<div><br></div><div>I am searching for a transition state of an
open shell system, so that I may do an IRC run, but I am having a
problem with a difference between the gradient norm of OPTG and the
frequencies program.</div><div><br></div><div>Â For example, the OPTG portion of the program yields the following result:</div><div><br></div><div><div style="margin:0px;font-size:11px;font-family:Menlo"><div style="margin:0px">Â ITER.
 ENERGY(OLD)  ENERGY(NEW)   DE     GRADMAX   GRADNORM Â
GRADRMS Â Â STEPMAX Â Â STEPLEN Â Â STEPRMS Â CPU-time</div><div style="margin:0px">Â Â
1Â -611.71022228Â -611.71022505Â Â -0.00000277Â 0.00066570Â 0.00126076Â
0.00014008Â 0.01196757Â 0.01448116Â 0.00647617 Â 3356.63</div><div style="margin:0px">Â Â
2Â -611.71022505Â -611.71022505 Â Â 0.00000000Â 0.00001985Â 0.00002256Â
0.00000251Â 0.00024485Â 0.00025603Â 0.00011450 Â 3380.28</div><div style="margin:0px">Â Â
3Â -611.71022505Â -611.71022505Â Â -0.00000000Â 0.00000063Â 0.00000079Â
0.00000009Â 0.00000619Â 0.00000662Â 0.00000296 Â 3401.71</div><div style="margin:0px">Â Â
4Â -611.71022505Â -611.71022509Â Â -0.00000004Â 0.00000010Â 0.00000011Â
0.00000001 0.00000602 0.00000604 0.00000270  3422.78</div><div style="margin:0px;min-height:13px"><br></div><div style="margin:0px"> END OF GEOMETRY OPTIMIZATION.</div><div style="margin:0px;min-height:13px"><br></div><div style="margin:0px"> Current geometry (xyz format, in Angstrom)</div><div style="margin:0px;min-height:13px"><br></div><div style="margin:0px">  5</div><div style="margin:0px"> KS-SCF013/VQZ ENERGY=-611.71022509</div><div style="margin:0px"> O     1.7001672378    0.<a href="tel:4242808265" value="+14242808265" target="_blank">4242808265</a>    0.<a href="tel:2676071916" value="+12676071916" target="_blank">2676071916</a></div><div style="margin:0px"> H     2.7671125820    0.6580142934    0.3672988072</div><div style="margin:0px"> O     <a href="tel:1.7813402115" value="+17813402115" target="_blank">1.7813402115</a>    -0.7667779977    -0.1928082303</div><div style="margin:0px"> H     2.8714069152    -0.8790215302    -0.<a href="tel:2268308576" value="+12268308576" target="_blank">2268308576</a></div><div style="margin:0px"> Cl     4.3510332011    -0.0235287645    0.1171306274</div></div></div><div style="margin:0px;font-size:11px"><br></div><div style="margin:0px">However,
when molpro calculates the vibrational frequencies of the transition
state that was found, the gradient norm produced is completely different
than the 0.00000011 value, i.e. </div><div style="margin:0px"><br></div><div style="margin:0px"><div style="margin:0px;font-size:11px;font-family:Menlo">Atomic Coordinates</div><div style="margin:0px;font-size:11px;font-family:Menlo;min-height:13px"><br></div><div style="margin:0px;font-size:11px;font-family:Menlo"> Nr Atom Charge    X       Y       Z</div><div style="margin:0px;font-size:11px;font-family:Menlo;min-height:13px"><br></div><div style="margin:0px;font-size:11px;font-family:Menlo">  1  O   8.00  3.212850445  0.801774562  0.505704301</div><div style="margin:0px;font-size:11px;font-family:Menlo">  2  H   1.00  5.229084936  1.243466801  0.694094151</div><div style="margin:0px;font-size:11px;font-family:Menlo">  3  O   8.00  3.366245134  -1.449000414  -0.364354750</div><div style="margin:0px;font-size:11px;font-family:Menlo">  4  H   1.00  5.426172662  -1.661109950  -0.428648198</div><div style="margin:0px;font-size:11px;font-family:Menlo">  5  CL  17.00  8.222261109  -0.044462921  0.221344807</div><div style="margin:0px;font-size:11px;font-family:Menlo;min-height:13px"><br></div><div style="margin:0px;font-size:11px;font-family:Menlo"> Frequencies dumped to record  5400.2</div><div style="margin:0px;font-size:11px;font-family:Menlo;min-height:13px"><br></div><div style="margin:0px;font-size:11px;font-family:Menlo"> Gradient norm at reference geometry: 0.11657D-04</div></div><div style="margin:0px"><br></div><div style="margin:0px">So
the OPTG program is telling me that at a certain geometry the norm of
the gradient is about 1E-7 and the frequency program is telling me that
the norm is about 1E-5.</div><div style="margin:0px"><br></div><div style="margin:0px">I
am new to molpro, so I’m almost entirely sure this is user error. If
someone could help me and point out my mistake, I would greatly
appreciate it.</div><div style="margin:0px"><br></div><div style="margin:0px"><br></div><div style="margin:0px"> Listed below is my dft calculation procedure and input from my input file.</div><div style="margin:0px"><br></div><div style="margin:0px"><div style="margin:0px;font-size:11px;font-family:Menlo">proc freqdftTS</div><div style="margin:0px;font-size:11px;font-family:Menlo">nogprint,variable</div><div style="margin:0px;font-size:11px;font-family:Menlo">if(#functional.eq.0) then</div><div style="margin:0px;font-size:11px;font-family:Menlo"> if(#df.ne.0) functional=df</div><div style="margin:0px;font-size:11px;font-family:Menlo"> if(#dftname.ne.0) functional=dftname</div><div style="margin:0px;font-size:11px;font-family:Menlo"> if(#functional.eq.0) functional=b3lyp</div><div style="margin:0px;font-size:11px;font-family:Menlo">end if</div><div style="margin:0px;font-size:11px;font-family:Menlo">ks,$functional, grid=1.d-10,</div><div style="margin:0px;font-size:11px;font-family:Menlo">accu,16</div><div style="margin:0px;font-size:11px;font-family:Menlo">optg, maxit=5000, hesscent, gradient=1.d-7, FREEZE=1.d-15;</div><div style="margin:0px;font-size:11px;font-family:Menlo">NUMHESS, hstep=10, displace=CART;</div><div style="margin:0px;font-size:11px;font-family:Menlo">root, 2;</div><div style="margin:0px;font-size:11px;font-family:Menlo">coord,3n</div><div style="margin:0px;font-size:11px;font-family:Menlo">{frequencies, central, sym=no</div><div style="margin:0px;font-size:11px;font-family:Menlo">thermo,sym=c1</div><div style="margin:0px;font-size:11px;font-family:Menlo">print,thermo}</div><div style="margin:0px;font-size:11px;font-family:Menlo">set,program='FREQ[KS/$functional]'</div><div style="margin:0px;font-size:11px;font-family:Menlo">energz=energy+zpe</div><div style="margin:0px;font-size:11px;font-family:Menlo">saveenergy=energy</div><div style="margin:0px;font-size:11px;font-family:Menlo">saveresults</div><div style="margin:0px;font-size:11px;font-family:Menlo">set,program='ZPE'</div><div style="margin:0px;font-size:11px;font-family:Menlo">saveenergy=zpe</div><div style="margin:0px;font-size:11px;font-family:Menlo">saveresults</div><div style="margin:0px;font-size:11px;font-family:Menlo">set,program='E+ZPE'</div><div style="margin:0px;font-size:11px;font-family:Menlo">saveenergy=energz</div><div style="margin:0px;font-size:11px;font-family:Menlo">saveresults</div><div style="margin:0px;font-size:11px;font-family:Menlo">set,program='HTOTAL'</div><div style="margin:0px;font-size:11px;font-family:Menlo">saveenergy=htotal</div><div style="margin:0px;font-size:11px;font-family:Menlo">saveresults</div><div style="margin:0px;font-size:11px;font-family:Menlo">set,program='GTOTAL'</div><div style="margin:0px;font-size:11px;font-family:Menlo">saveenergy=gtotal</div><div style="margin:0px;font-size:11px;font-family:Menlo">saveresults</div><div style="margin:0px;font-size:11px;font-family:Menlo">printresults</div><div style="margin:0px;font-size:11px;font-family:Menlo">endproc</div><div style="margin:0px;font-size:11px;font-family:Menlo"><br></div><div style="margin:0px;font-size:11px;font-family:Menlo"><br></div><div style="margin:0px;font-size:11px;font-family:Menlo">Input file: </div><div style="margin:0px;font-size:11px;font-family:Menlo"><br></div><div style="margin:0px;font-size:11px;font-family:Menlo"><div style="margin:0px">  include procedures</div><div style="margin:0px"> gthresh,twoint<span style="color:rgb(206,121,36)">=</span><span style="color:rgb(195,55,32)">1</span><span style="color:rgb(213,59,211)">.</span>e-<span style="color:rgb(195,55,32)">16</span></div><div style="margin:0px"> gthresh,oneint<span style="color:rgb(206,121,36)">=</span><span style="color:rgb(195,55,32)">1</span><span style="color:rgb(213,59,211)">.</span>e-<span style="color:rgb(195,55,32)">16</span></div><div style="margin:0px"> gthresh,energy<span style="color:rgb(206,121,36)">=</span><span style="color:rgb(195,55,32)">1</span>e-<span style="color:rgb(195,55,32)">10</span></div><div style="margin:0px"> symmetry,nosym,noorient                                 ! don<span style="color:rgb(213,59,211)">'t</span> use symmetry</div><div style="margin:0px"> geometry<span style="color:rgb(206,121,36)">=</span>{</div><div style="margin:0px">  <span style="color:rgb(195,55,32)">5</span></div><div style="margin:0px">  TS2</div><div style="margin:0px;color:rgb(195,55,32)"><span style="color:rgb(0,0,0)"> O     </span>1<span style="color:rgb(213,59,211)">.</span>7007301530<span style="color:rgb(0,0,0)">    </span>0<span style="color:rgb(213,59,211)">.</span><a href="tel:4245034769" value="+14245034769" target="_blank">4245034769</a><span style="color:rgb(0,0,0)">    </span>0<span style="color:rgb(213,59,211)">.</span>2657362287</div><div style="margin:0px;color:rgb(195,55,32)"><span style="color:rgb(0,0,0)"> H     </span>2<span style="color:rgb(213,59,211)">.</span><a href="tel:7703758943" value="+17703758943" target="_blank">7703758943</a><span style="color:rgb(0,0,0)">    </span>0<span style="color:rgb(213,59,211)">.</span>6583135479<span style="color:rgb(0,0,0)">    </span>0<span style="color:rgb(213,59,211)">.</span>3693626602</div><div style="margin:0px;color:rgb(195,55,32)"><span style="color:rgb(0,0,0)"> O     </span>1<span style="color:rgb(213,59,211)">.</span><a href="tel:7802717109" value="+17802717109" target="_blank">7802717109</a><span style="color:rgb(0,0,0)">    -</span>0<span style="color:rgb(213,59,211)">.</span>7677960654<span style="color:rgb(0,0,0)">    -</span>0<span style="color:rgb(213,59,211)">.</span>1921081306</div><div style="margin:0px;color:rgb(195,55,32)"><span style="color:rgb(0,0,0)"> H     </span>2<span style="color:rgb(213,59,211)">.</span><a href="tel:8679855246" value="+18679855246" target="_blank">8679855246</a><span style="color:rgb(0,0,0)">    -</span>0<span style="color:rgb(213,59,211)">.</span>8821609295<span style="color:rgb(0,0,0)">    -</span>0<span style="color:rgb(213,59,211)">.</span><a href="tel:2285321442" value="+12285321442" target="_blank">2285321442</a></div><div style="margin:0px"> Cl     <span style="color:rgb(195,55,32)">4</span><span style="color:rgb(213,59,211)">.</span><span style="color:rgb(195,55,32)"><a href="tel:3516968648" value="+13516968648" target="_blank">3516968648</a></span>    -<span style="color:rgb(195,55,32)">0</span><span style="color:rgb(213,59,211)">.</span><span style="color:rgb(195,55,32)">0198932024</span>    <span style="color:rgb(195,55,32)">0</span><span style="color:rgb(213,59,211)">.</span><span style="color:rgb(195,55,32)">1179389241</span>}              !geometry</div><div style="margin:0px"> basis<span style="color:rgb(206,121,36)">=</span>vqz                                    !basisis</div><div style="margin:0px"> $functional<span style="color:rgb(206,121,36)">=</span>M08-HX      !<span style="color:rgb(206,121,36)">define</span> fucntional <span style="color:rgb(213,59,211)">(</span>optional<span style="color:rgb(213,59,211)">,</span> b3lyp is default<span style="color:rgb(213,59,211)">)</span></div><div style="margin:0px"> freqdftTS</div><div><br></div></div></div><div style="margin:0px"><br></div><div style="margin:0px"><br></div><div style="margin:0px">Best,</div><div style="margin:0px">Jon</div></div>