<div>Dear Molpro's user</div><div>I ran a MS-CASPT2 calculation with the shift of 0.2. After all the MS-CASPT2 energies are printed out, the program error terminated at the calculation of the !RSPT overlap and !RSPT trans.</div><div>The last of the output file is "</div><div><div>!RSPT overlap <15.3||14.3> -0.000071366708</div><div><br></div><div> !RSPT trans <15.3|DMZ|14.3> 0.014835448938 au = 0.037705480311 Debye</div><div><br></div><div> ? Error</div><div> ? No convergence. This error exit can be avoided using the NOCHECK option</div><div> ? The problem occurs in cipro</div></div><div>"</div><div>What meaning is the suggestion? </div><div>And I wonder if the calculated MS-CASPT2 is reasonable in this calcuation?</div><div><br></div><div><br></div>