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<p class="MsoNormal">Dear fellow-users and Experts<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoPlainText">I am working on a user-question I cannot resolve.<o:p></o:p></p>
<p class="MsoPlainText"><o:p> </o:p></p>
<p class="MsoPlainText">I tried converting into z-matrix, various Orient options etc.<o:p></o:p></p>
<p class="MsoPlainText">The molecule is H-Br-Ar and is linear and being C*V MOLPRO picks up
<o:p></o:p></p>
<p class="MsoPlainText">correctly the largest Abelian subgroup, c2v all goes well for HF and MP2 single points but once it comes to Frequencies we get a complaint that x cannot be imposed, and noorient is on which I thought was switched of by Orient to start
with.<o:p></o:p></p>
<p class="MsoPlainText">We are using Molpro2012.1 btw<o:p></o:p></p>
<p class="MsoPlainText"><o:p> </o:p></p>
<p class="MsoPlainText">So my user tried:<o:p></o:p></p>
<p class="MsoPlainText">***, some title<o:p></o:p></p>
<p class="MsoPlainText">memory,400,m<o:p></o:p></p>
<p class="MsoPlainText">symmetry,x,y;<o:p></o:p></p>
<p class="MsoPlainText">orient,mass<o:p></o:p></p>
<p class="MsoPlainText">ANG;<o:p></o:p></p>
<p class="MsoPlainText">geomtyp=xyz<o:p></o:p></p>
<p class="MsoPlainText">geometry={<o:p></o:p></p>
<p class="MsoPlainText">3<o:p></o:p></p>
<p class="MsoPlainText"><o:p></o:p></p>
<p class="MsoPlainText"> H 0.0000000000 0.0000000000 -2.8437425492<o:p></o:p></p>
<p class="MsoPlainText"> Be 0.0000000000 0.0000000000 -1.5482621834<o:p></o:p></p>
<p class="MsoPlainText"> Ar 0.0000000000 0.0000000000 0.4210358303<o:p></o:p></p>
<p class="MsoPlainText">}<o:p></o:p></p>
<p class="MsoPlainText"><o:p></o:p></p>
<p class="MsoPlainText"> gprint,orbitals;<o:p></o:p></p>
<p class="MsoPlainText"><o:p></o:p></p>
<p class="MsoPlainText"> basis;<o:p></o:p></p>
<p class="MsoPlainText">sp,h,aug-cc-pVDZ;c<o:p></o:p></p>
<p class="MsoPlainText">spd,be,aug-cc-pwCVDZ;c<o:p></o:p></p>
<p class="MsoPlainText">spd,ar,aug-cc-pwCVDZ;c<o:p></o:p></p>
<p class="MsoPlainText"><o:p></o:p></p>
<p class="MsoPlainText"> end;<o:p></o:p></p>
<p class="MsoPlainText"><o:p></o:p></p>
<p class="MsoPlainText"> {RHF;<o:p></o:p></p>
<p class="MsoPlainText">wf,22,1,0;}<o:p></o:p></p>
<p class="MsoPlainText"><o:p></o:p></p>
<p class="MsoPlainText"> pop;<o:p></o:p></p>
<p class="MsoPlainText"><o:p></o:p></p>
<p class="MsoPlainText"> {RMP2<o:p></o:p></p>
<p class="MsoPlainText">core,3,1,1,0}<o:p></o:p></p>
<p class="MsoPlainText"><o:p></o:p></p>
<p class="MsoPlainText"> pop;<o:p></o:p></p>
<p class="MsoPlainText">frequencies<o:p></o:p></p>
<p class="MsoPlainText"><o:p></o:p></p>
<p class="MsoPlainText"> I personally tried a Z-Matrix approach:<o:p></o:p></p>
<p class="MsoPlainText"><o:p></o:p></p>
<p class="MsoPlainText"> ***, H+BeAr aug-cc-pCVQZ CCSD(T) single point calculation at
<o:p></o:p></p>
<p class="MsoPlainText"> QCISD/aVQZ geometry !<o:p></o:p></p>
<p class="MsoPlainText">memory,400,m<o:p></o:p></p>
<p class="MsoPlainText">symmetry,x,y;<o:p></o:p></p>
<p class="MsoPlainText">orient,mass,planexz<o:p></o:p></p>
<p class="MsoPlainText">geometry={<o:p></o:p></p>
<p class="MsoPlainText">H<o:p></o:p></p>
<p class="MsoPlainText">Be , H , rhbe<o:p></o:p></p>
<p class="MsoPlainText">Ar , Be , rbear , H , 180<o:p></o:p></p>
<p class="MsoPlainText">}<o:p></o:p></p>
<p class="MsoPlainText"><o:p></o:p></p>
<p class="MsoPlainText"> rhbe=1.29548 Ang<o:p></o:p></p>
<p class="MsoPlainText">rbear=1.96930 Ang<o:p></o:p></p>
<p class="MsoPlainText"><o:p></o:p></p>
<p class="MsoPlainText"> gprint,orbitals;<o:p></o:p></p>
<p class="MsoPlainText"><o:p></o:p></p>
<p class="MsoPlainText"> basis;<o:p></o:p></p>
<p class="MsoPlainText">sp,h,aug-cc-pVDZ;c<o:p></o:p></p>
<p class="MsoPlainText">spd,be,aug-cc-pwCVDZ;c<o:p></o:p></p>
<p class="MsoPlainText">spd,ar,aug-cc-pwCVDZ;c<o:p></o:p></p>
<p class="MsoPlainText"><o:p></o:p></p>
<p class="MsoPlainText"> end;<o:p></o:p></p>
<p class="MsoPlainText"><o:p></o:p></p>
<p class="MsoPlainText"> {RHF;<o:p></o:p></p>
<p class="MsoPlainText">wf,22,1,0;}<o:p></o:p></p>
<p class="MsoPlainText"><o:p></o:p></p>
<p class="MsoPlainText"> pop;<o:p></o:p></p>
<p class="MsoPlainText"><o:p></o:p></p>
<p class="MsoPlainText"> {RMP2<o:p></o:p></p>
<p class="MsoPlainText">core,3,1,1,0}<o:p></o:p></p>
<p class="MsoPlainText"><o:p></o:p></p>
<p class="MsoPlainText"> pop;<o:p></o:p></p>
<p class="MsoPlainText">frequencies<o:p></o:p></p>
<p class="MsoPlainText"><o:p></o:p></p>
<p class="MsoPlainText"> <o:p></o:p></p>
<p class="MsoPlainText"> and I ended up with:<o:p></o:p></p>
<p class="MsoPlainText"><o:p></o:p></p>
<p class="MsoPlainText"> Computing numerical hessian using default procedure for command RMP2<o:p></o:p></p>
<p class="MsoPlainText"><o:p></o:p></p>
<p class="MsoPlainText"> Symmetry elements for unique displacements: X Y<o:p></o:p></p>
<p class="MsoPlainText"><o:p></o:p></p>
<p class="MsoPlainText"> Using no symmetry in wavefunction calculations<o:p></o:p></p>
<p class="MsoPlainText"><o:p></o:p></p>
<p class="MsoPlainText"> Running default procedure: RHF-SCF000 RMP2<o:p></o:p></p>
<p class="MsoPlainText"><o:p></o:p></p>
<p class="MsoPlainText"> <o:p></o:p></p>
<p class="MsoPlainText"> Numerically approximating hessian using central energy differences<o:p></o:p></p>
<p class="MsoPlainText"><o:p></o:p></p>
<p class="MsoPlainText"> Task list generated. Total number of displacements: 24<o:p></o:p></p>
<p class="MsoPlainText"><o:p></o:p></p>
<p class="MsoPlainText"> Attempt to include non-existent symmetry X Because of noorient
<o:p></o:p></p>
<p class="MsoPlainText"> option, program will not align to your requested symmetry elements
<o:p></o:p></p>
<p class="MsoPlainText"> Try again with different symmetry request This error can also happen
<o:p></o:p></p>
<p class="MsoPlainText">in geometry optimizations that specify<o:p></o:p></p>
<p class="MsoPlainText"> symmetry-breaking internal coordinates in terms of active variables
<o:p></o:p></p>
<p class="MsoPlainText"> User-specified symmetry elements: X,Y Symmetry elements: Y ? Error
<o:p></o:p></p>
<p class="MsoPlainText"> ? Symmetry error ? The problem occurs in zmatrix.f:zmat_evaluate<o:p></o:p></p>
<p class="MsoPlainText"><o:p></o:p></p>
<p class="MsoPlainText"> <o:p></o:p></p>
<p class="MsoPlainText"> I am very puzzled because I don't know where the noorient comes from as we specify Orient in our inputs.<o:p></o:p></p>
<p class="MsoPlainText">Is it something trivial we missed? Then I apologize kindly in advance.<o:p></o:p></p>
<p class="MsoPlainText"><o:p> </o:p></p>
<p class="MsoPlainText">Kind regards<o:p></o:p></p>
<p class="MsoPlainText">Alex<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:9.0pt;font-family:"Calibri Light","sans-serif";color:black">Dr Alexandra Simperler FHEA<o:p></o:p></span></p>
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