<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>