<div dir="ltr"><div><div><div><div> Dear molpro users , i am getting the following error while running a ddr procedure.<br><br>? Error<br> ? No convergence. This error exit can be avoided using the NOCHECK option<br> ? The problem occurs in cipro<br>
<br></div> even after using the orbital , nocheck option it is giving the same error<br></div> my input is here <br><br>***,licl Diabatization<br>memory,64,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=[2.50,2.55,2.60,2.65,2.70,2.75,2.80,2.85,2.90,2.95,3.05,3.10,3.15,3.20,3.25,3.30,3.35]       <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,9,2;closed,5,1;<br>
wf,20,1;state,4;           <br>natorb,reforb               <br>noextra}                   <br><br>{ci;occ,9,2;closed,5,1; <br>orbital,nocheck   <br>wf,20,1,0;state,4;<br>option,nstati=10;          <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,9,2;closed,5,1;<br>wf,20,1,0;state,4;          <br>
start,reforb               <br>orbital,3140.2;            <br>diab,reforb                <br>noextra}                    <br><br>{ci;occ,9,2;closed,5,1;<br>orbital,nocheck <br>wf,20,1,0;state,4;<br>option,nstati=10;         <br>
orbital,diabatic           <br>save,savci}                <br><br>e1(i)=energy(1)         <br>e2(i)=energy(2)<br>e3(i)=energy3(3)<br>e4(i)=energy(4)<br><br>{ci;trans,savci,savci <br>orbital,nocheck       <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,1.1,2.1,3.1,4.1}             <br><br>mixci(i)=mixangci(1)<br>
h11ci(i)=hdiaci(1)<br>h21ci(i)=hdiaci(2)<br>h22ci(i)=hdiaci(3)<br>h31ci(i)=hdiaci(4)<br>h32ci(i)=hdiaci(5)<br>h33ci(i)=hdiaci(6)<br>h41ci(i)=hdiaci(7)<br>h42ci(i)=hdiaci(8)<br>h43ci(i)=hdiaci(9)<br>h44ci(i)=hdiaci(10)                                           <br>
 <br><br><br>{table,r,e1,e2,h11ci,h22ci,h21ci,mixci<br>title,Diabatic energies for Licl, obtained from CI-vectors<br>format,'(f10.2,5f14.8,f12.2)'<br>sort,1<br>plot,file='Licld1.plot'<br>}<br><br>{table,r,e1,e2,h11,h22,h21,mixtot<br>
title,Diabatic energies for Licl, obtained from CI-vectors and orbital correction<br>format,'(f10.2,5f14.8,f12.2)'<br>sort,1<br>plot,file='Licld2.plot'<br>}<br><br>enddo                    <br><br><br></div>
 can any body help me in getting rid of this...<br></div> thanks in advance for your help and cooperation..<br><br clear="all"><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>
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