Dear Molpro users,<br><br>I am trying to optimize the interatomic distance in the scandium dimer under D2h symmetry restrictions. I get an error concerning one missing record for CASSCF optimizations. I have read and checked the manual but my input is written according to the manual; I put the input below. I will appreciate any help on this.<br>
<br>Ulises Miranda<br>Universidade de Coimbra<br><br>Input:<br><br>symmetry,x,y,z<br>geometry={<br>Sc1<br>Sc2 Sc1 r(n)<br>endz<br>}<br>!<br>basis=vqz<br>!<br>r=[5.5] bohr<br>!<br>{casscf<br>config,csf<br>occ,9,4,4,1,9,4,4,1;<br>
closed,5,2,2,,5,2,2,;<br>start,2140.2;<br>orbital,2140.2;<br>wf,42,1,0;<br>natorb,2140.2,ci,print=5<br>state,3;<br>lquant,0,0,0;<br>expec2,lzz}<br>ecas_a=energy(1)<br>ecas_b=energy(2)<br>ecas_c=energy(3)<br>!<br>{casscf;<br>
confi<br>occ,9,4,4,1,9,4,4,1;<br>closed,5,2,2,,5,2,2,;<br>start,2140.2;<br>orbital,2140.2<br>wf,42,1,0;<br>natorb,2140.2,ci,print=5<br>lquant,0;<br>expec2,lzz}<br>ecas_2=energy(1)<br>pop;density,2140.2,state=1.1;individual;<br>
!<br>optg<br>!<br>{mrci;maxiter,955,9000;<br>occ,9,4,4,1,9,4,4,1;<br>core,5,2,2,,5,2,2,;<br>wf,42,1,0;orbital,2140.2;}<br>  <br>e_mrci=energy(1)<br>e_mrci_d=energd(1)<br>!<br>enddo<br>table r,ecas_a,ecas_b,ecas_c,ecas_2,e_mrci,e_mrci_d<br>
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