<html><head></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; ">Dear Jun,<div><br></div><div>this usually happens when the initial guess orbitals are poor. Since aVTZ works, I would recommend first doing an aVTZ CAS and then immediately follow that with an aVQZ calculation.</div><div><br></div><div>best wishes,</div><div><br></div><div>Kirk</div><div><br><div><div>On Feb 29, 2012, at 10:04 AM, Li Jun wrote:</div><br class="Apple-interchange-newline"><blockquote type="cite"><meta http-equiv="Content-Type" content="text/html; charset=gb2312"><div style="line-height:1.7;color:#000000;font-size:14px;font-family:arial"><div><div>Dear all,</div><div> When I used aVQZ in my SA-CAS(15e, 10o) calculations, the following warning occurred :</div><div> WARNING: exit with wrong ci vector!!</div><div> And then some calculations were successfully done, some failed with errors as:</div><div> NON-ZERO P-SPACE GRADIENT</div><div> </div><div> While, these messages were never sent if aVTZ basis set was used. Then my question is:</div><div> </div><div>1) What is necessary to avoid this?</div><div>2) For successful calculations with the "WARNING: exit with wrong ci vector!!", are the results reliable, or what is the criterion to verify its reliablity?</div><div> </div><div> I just used the following input:</div><div> {casscf;natorb;occ,12;closed,2;pspace,2.0d0;wf,19,1,1;state,6;}</div><div> </div><div> </div><div> Thanks in advance!</div><div> </div><div>Best </div><div>Jun Li</div></div></div><br><br><span title="neteasefo
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