<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> 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"> ITER.
   ENERGY(OLD)    ENERGY(NEW)      DE          GRADMAX     GRADNORM    
GRADRMS     STEPMAX     STEPLEN     STEPRMS   CPU-time</div><div style="margin:0px">  
 1  -611.71022228  -611.71022505    -0.00000277  0.00066570  0.00126076 
 0.00014008  0.01196757  0.01448116  0.00647617   3356.63</div><div style="margin:0px">  
 2  -611.71022505  -611.71022505     0.00000000  0.00001985  0.00002256 
 0.00000251  0.00024485  0.00025603  0.00011450   3380.28</div><div style="margin:0px">  
 3  -611.71022505  -611.71022505    -0.00000000  0.00000063  0.00000079 
 0.00000009  0.00000619  0.00000662  0.00000296   3401.71</div><div style="margin:0px">  
 4  -611.71022505  -611.71022509    -0.00000004  0.00000010  0.00000011 
 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>