Dear molpro users <br><br> i want to calculate diabatic orbitals for N2 molecule and i supplied the following input <br><br>**,N2 diabatic states<br>basis=VDZ                               <br>symmetry,x,planeyz              <br>
orient,noorient <br>                  <br>geometry={N1;N2,N1,r}<br>                                 <br>gprint,orbitals,civector              <br>text,reference calculation for C2V<br>r=2.2 bohr                             <br>
{hf;occ,6,1;wf,14,1}<br>                                    <br>{multi;occ,8,2;           <br>wf,14,2;state,2;                      <br>orbital,2140.2}                        <br>reforb=2140.2<br><br>text,calculations at displaced geometries<br>
<br>rd=[2.4,2.5,2.6]                      <br><br>do i=1,#rd                            <br><br>r=rd(i)                               <br>                                   <br>{multi;occ,8,2;           <br>wf,14,2;state,2;                      <br>
orbital,2141.2                       <br>diab,reforb}                           <br>                                      <br>reforb=2141.2                           <br>enddo<br><br> the program ends with giving any error and computed the diabatic orbitals <br>
i want to know that is there any error in the input ?<br> thanks in advance<br><br clear="all"><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>