<div dir="ltr"><div><div><div>Dear molpro users, i am using DDR procedure for calculating diabatication for LICL, but i am getting constant values at every value of R as given below<br><br>SETTING MIXCI(17)      =         0.00000106  DEGREE                          <br>
 SETTING H11CI(17)      =      -466.86571465  AU                              <br> SETTING H21CI(17)      =         0.00000000  AU                              <br> SETTING H22CI(17)      =      -466.66141158  AU                              <br>
 SETTING MIXTOT(17)     =         0.00000106  DEGREE                          <br> SETTING H11(17)        =      -466.86571465  AU                              <br> SETTING H21(17)        =         0.00000000  AU                              <br>
 SETTING H22(17)        =      -466.66141158  AU                              <br>                                                                                                                                                                                                                                                                <br>
 Diabatic energies for Licl, obtained from CI-vectors<br><br>        R       E1            E2            H11CI         H22CI         H21CI          MIXCI<br>      2.50 -466.86571465 -466.66141158 -466.86571465 -466.66141158    0.00000000        0.00<br>
      2.55 -466.86571465 -466.66141158 -466.86571465 -466.66141158    0.00000000        0.00<br>      2.60 -466.86571465 -466.66141158 -466.86571465 -466.66141158    0.00000000        0.00<br>      2.65 -466.86571465 -466.66141158 -466.86571465 -466.66141158    0.00000000        0.00<br>
      2.70 -466.86571465 -466.66141158 -466.86571465 -466.66141158    0.00000000        0.00<br>      2.75 -466.86571465 -466.66141158 -466.86571465 -466.66141158    0.00000000        0.00<br>      2.80 -466.86571465 -466.66141158 -466.86571465 -466.66141158    0.00000000        0.00<br>
      2.85 -466.86571465 -466.66141158 -466.86571465 -466.66141158    0.00000000        0.00<br>      2.90 -466.86571465 -466.66141158 -466.86571465 -466.66141158    0.00000000        0.00<br>      2.95 -466.86571465 -466.66141158 -466.86571465 -466.66141158    0.00000000        0.00<br>
      3.05 -466.86571465 -466.66141158 -466.86571465 -466.66141158    0.00000000        0.00<br>      3.10 -466.86571465 -466.66141158 -466.86571465 -466.66141158    0.00000000        0.00<br>      3.15 -466.86571465 -466.66141158 -466.86571465 -466.66141158    0.00000000        0.00<br>
      3.20 -466.86571465 -466.66141158 -466.86571465 -466.66141158    0.00000000        0.00<br>      3.25 -466.86571465 -466.66141158 -466.86571465 -466.66141158    0.00000000        0.00<br>      3.30 -466.86571465 -466.66141158 -466.86571465 -466.66141158    0.00000000        0.00<br>
      3.35 -466.86571465 -466.66141158 -466.86571465 -466.66141158    0.00000000        0.00<br><br></div> my input file will look like as<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,r}<br>r=2.50<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>basis=avdz                                    <br>
<br>reforb=2140.2               <br>refci=6000.2              <br>savci=6100.2            <br>text,compute wavefunction at refrence geometry (C2v)   <br>r1=r<br><br>{hf,<br>occ,8,2;<br>wf,20,1,0<br>orbital,2100.2}<br><br>
{multi,<br>occ,9,2;closed,5,1;<br>wf,20,1;state,2;           <br>natorb,reforb               <br>noextra}                   <br><br>{ci,NOCHECK;<br>occ,9,2;closed,5,1;    <br>wf,20,1,0;state,2;<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>                  <br><br>{multi;<br>occ,9,2;<br>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,NOCHECK;<br>occ,9,2;<br>closed,5,1;<br>option,maxiti=5000;<br>
option,nstati=10; <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><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,1.1,2.1}             <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 Licl, obtained from CI-vectors<br>format,'(f10.2,5f14.8,f12.2)'<br>sort,1<br>plot,file='Licld1.plot'<br>}<br><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>plot,file='Licld2.plot'<br>}<br>  <br>enddo                    <br><br></div> i will be highly thankful if some one let me know where is the fault and how to get rid of it<br>
</div> thanks in advance for your help<br><br clear="all"><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>
</div></div></div></div></div>