<div dir="ltr">Dear diwaker<div> the reason might be contradictory space symmetry coding used by you in wf and mixing keywords. in wf card space symmetry is 1 and mixing card it is set as 2. I hope this will solve your problem</div>
<div><br></div><div>With Regards</div><div>George</div></div><div class="gmail_extra"><br><br><div class="gmail_quote">On Wed, May 29, 2013 at 6:12 PM, diwaker kumar <span dir="ltr"><<a href="mailto:diwakerphysics@gmail.com" target="_blank">diwakerphysics@gmail.com</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"><div><div><div><div><div>Dear molpro users,<br></div> i am caluclating diabatization of some molecule as given according to the example mentioned in the manual and i am getting this error in the output file..<br>
</div> <br></div> advance thanks and a lot of appreciation for the users whu help me in getting out of this error.<br></div> thanks in advance<br><br> Construct non-adiabatic coupling elements by finite difference method<br>
<br> Orbitals at R from 3140.2 Type=DIABATIC (state averaged) <br> Orbitals at R+dR from 2140.2 Type=NATURAL (state averaged) <br><br> Delta R 1.00000000<br><br>
<br> ?REQUESTED TRDEN NOT FOUND IN RECORD 7000.2 FOR STATE=101 SYM= 22 NELEC= 20 TYPE(S)=TRANSITION<br><br> THE RECORD CONTAINS THE FOLLOWING MRCI DATA:<br> TRDEN/TRANSITION SET= 1 STATE=101 SYMMETRY=11 MS2= 0 NELEC= 20<br>
TRDEN/TRANSITION SET= 2 STATE=102 SYMMETRY=11 MS2= 0 NELEC= 20<br> TRDEN/TRANSITION SET= 3 STATE=201 SYMMETRY=11 MS2= 0 NELEC= 20<br> TRDEN/TRANSITION SET= 4 STATE=202 SYMMETRY=11 MS2= 0 NELEC= 20<br>
<br></div> my input is as below<br><br><div>***,licl Diabatization<br>memory,3,m<br><br>gprint,orbitals,civector<br><br>symmetry,x,planeyz<br>orient,noorient <br>geometry={<br> li;<br> cl,li,r1}<br>
<br><br> basis=avdz <br><br>r1=2.5 <br><br>r=[2.50,2.55,2.60] <br><br>reforb=2140.2 <br>refci=6000.2 <br>savci=6100.2 <br><br>text,compute wavefunction at reference geometry (C2v)<br>
r2=r1<br><br>{hf;occ,8,2;wf,20,1,0}<br><br>{multi;occ,11,2;closed,5,1;<br>wf,20,1;state,2; <br>natorb,reforb <br>noextra} <br><br>{ci;occ,11,2;closed,5,1; <br>wf,20,1,0;state,2; <br>
orbital,reforb <br>save,refci} <br><br>Text,Displaced geometries<br><br>do i=1,#r <br>data,truncate,savci+1 <br>r2=r(i) <br><br>{multi;occ,11,2;closed,5,1;<br>
wf,20,1,0;state,2; <br>start,reforb <br>orbital,3140.2; <br>diab,reforb <br>noextra} <br><br>{ci;occ,11,2;closed,5,1;<br>wf,20,1,0;state,2; <br>
orbital,diabatic <br>
save,savci} <br><br>e1(i)=energy(1) <br>e2(i)=energy(2)<br><br>{ci;trans,savci,savci <br>dm,7000.2} <br>{ci;trans,savci,refci; <br>dm,7100.2} <br><br>
{ddr<br>
density,7000.2,7100.2 <br>orbital,3140.2,2140.2 <br>energy,e1(i),e2(i) <br>mixing,1.2,2.2} <br><br>mixci(i)=mixangci(1) <br>h11ci(i)=hdiaci(1) <br>h21ci(i)=hdiaci(2)<br>h22ci(i)=hdiaci(3)<br>
<br>mixtot(i)=mixang(1) <br>h11(i)=hdia(1) <br>h21(i)=hdia(2)<br>h22(i)=hdia(3)<br><br><br>{table,r,e1,e2,h11ci,h22ci,h21ci,mixci<br>title,Diabatic energies for H2S, obtained from CI-vectors<br>format,'(f10.2,5f14.8,f12.2)'<br>
sort,1}<br><br>{table,r,e1,e2,h11,h22,h21,mixtot<br>title,Diabatic energies for H2S, obtained from CI-vectors and orbital correction<br>format,'(f10.2,5f14.8,f12.2)'<br>sort,1}<br><br>enddo <br>
<br><br clear="all"><div><div><div><div><div><div><div><div>thanks <br>yours sincerely<br>Diwaker<br>Research Scholar<br>School of Basic sciences<br>Indian Institute of technology Mandi(H.P)<br><a href="tel:%2B919736660660" value="+919736660660" target="_blank">+919736660660</a><br>
Email Id-:<br>
<a href="mailto:diwakerphysics@gmail.com" target="_blank">diwakerphysics@gmail.com</a><br><a href="mailto:diwakerphysics@yahoo.in" target="_blank">diwakerphysics@yahoo.in</a><br><br></div>
</div></div></div></div></div></div></div></div></div>
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