<br><br><pre>Dear colleagues,</pre><div><i style="white-space: pre-wrap; ">       I am a new user of molpro.</i> I am having troubles with doing  CASSCF calculation loop¡£I want to calculate the CASSCF energy on different distance¡£when I use small basis£¬every point is OK. But when I use large basis£¬it is not convergent¡£So I use the small basis to calculate and then use the result as guess orbital to continue large one¡£Some point is OK. So I just want to determine the state of only one symmetry with large basis to see whether I include some closed state of same symmetry¡£Obviously£¬it¡®s not good to the previous large-basis casscf¡£So when I do small-basis casscf£¬I still use states of all symmetry and try to use this orbital as guess orbital¡£The input is listed as follows£º</div><div><br></div><div><div>***,Coo</div><div>memory,384,m;</div><div>!file,2,Coo-single_point-test.wfu</div><div><br></div><div>basis</div><div>spdfgh,o,av5z;c;</div><div>include,coo_avtz.basis;</div><div>end</div><div><br></div><div>geometry={angstrom;</div><div>          co;</div><div>          o,co,1.629}</div><div><br></div><div>{rhf;wf,35,4,3;ORBITAL,0.2}</div><div><br></div><div>basis</div><div>spdfgh,o,av5z;c;</div><div>include,coo_avtz.basis;</div><div>end</div><div><br></div><div>geometry={angstrom;</div><div>          co;</div><div>          o,co,r(i)}</div><div><br></div><div>distances=[1.629,1.63,1.65,1.67,1.7,1.72,1.74,1.77,1.8,1.84,1.88,1.91,1.93,1.97,2,2.4,2.7,3,3.4,3.8,4.2,4.5,4.7,5,5.2,5.5,5.8,6.1,7,8,10]</div><div>i=0</div><div>do ir=1,#distances</div><div>i=i+1</div><div>r(i)=distances(ir)</div><div><br></div><div><br></div><div>{rhf;wf,35,4,3;start,(i-1).2}</div></div><div><br></div><div><div>{multi;occ,12,4,4,1;closed,7,2,2,0;</div><div>wf,35,1,5;state,7;</div><div>wf,35,2,5;state,6;</div><div>wf,35,3,5;state,6;</div></div><div><div>wf,35,4,5;state,7;</div><div>wf,35,1,3;state,8;</div><div>wf,35,2,3;state,8;</div><div>wf,35,3,3;state,8;</div><div>wf,35,4,3;state,8;</div><div>wf,35,1,1;state,7;</div><div>wf,35,2,1;state,8;</div><div>wf,35,3,1;state,8;</div><div>wf,35,4,1;state,7;</div><div>maxiter,20;</div><div>ORBITAL,(i).2}</div><div><br></div><div>basis</div><div>spdfgh,o,av5z;c;</div><div>include,Coo_v5z.basis;</div><div>end</div><div><br></div><div>{multi;occ,12,4,4,1;closed,7,2,2,0;</div><div>wf,35,1,5;state,7;</div><div>!wf,35,2,5;state,6;</div><div>!wf,35,3,5;state,6;</div><div>!wf,35,4,5;state,7;</div><div>!wf,35,1,3;state,8;</div><div>!wf,35,2,3;state,8;</div><div>!wf,35,3,3;state,8;</div><div>!wf,35,4,3;state,8;</div><div>!wf,35,1,1;state,7;</div><div>!wf,35,2,1;state,8;</div><div>!wf,35,3,1;state,8;</div><div>!wf,35,4,1;state,7;</div><div>maxiter,20;</div><div>}</div><div><br></div><div>enddo</div></div><div><br></div><div><br></div><div>  It seem that the computer doesn't recognise i.How can I correct? And how to evalute my idea which  try to check the state of only one symmetry is ok or not?</div><div><br></div><div>Any suggestions will be appreciated.</div><div><br></div><div>best regard<br><br>-kai</div><div><br></div><br class="Apple-interchange-newline"><span></span><br><br><br>