<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>+919736660660<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>
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