<html><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><div>We have tested your input and it works just fine on our machines. Are you sure</div><div>you are using molpro 2008.1? NBO was not available in earlier versions.</div><div>Best regards</div><div>Joachim Werner</div><br><div apple-content-edited="true"> <span class="Apple-style-span" style="border-collapse: separate; border-spacing: 0px 0px; color: rgb(0, 0, 0); font-family: Monaco; font-size: 14px; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-align: auto; -khtml-text-decorations-in-effect: none; text-indent: 0px; -apple-text-size-adjust: auto; text-transform: none; orphans: 2; white-space: normal; widows: 2; word-spacing: 0px; "><div style="word-wrap: break-word; -khtml-nbsp-mode: space; -khtml-line-break: after-white-space; "><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">-- </div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">Prof. Hans-Joachim Werner</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">Institute for Theoretical Chemistry</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">University of Stuttgart</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">Pfaffenwaldring 55</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">D-70569 Stuttgart, Germany</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">Tel.: (0049) 711 / 685 64400</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">Fax.: (0049) 711 / 685 64442</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">e-mail: <a href="mailto:werner@theochem.uni-stuttgart.de">werner@theochem.uni-stuttgart.de</a></div><div><br class="khtml-block-placeholder"></div><div><br class="khtml-block-placeholder"></div><br class="Apple-interchange-newline"></div></span> </div><br><div><div>Am 13.10.2008 um 07:55 schrieb S4C6Ar Chung:</div><br class="Apple-interchange-newline"><blockquote type="cite"><div dir="ltr">Dear Molpro staff,<br><br> I failed to run new NBO calculations by using 2008.1, even though I tried the test job (benz_nlmo.test). <br><br>***,<br> memory,200,m<br> basis=6-31G*<br><br> geomtyp=xyz<br> geometry={<br> 2<br> H2<br> H 1.68044603 1.78649791 -0.03753249<br> H 1.08044603 1.78649791 -0.03753249<br> }<br><br> HF;<br> nbo,level=1;<br><br> Variables initialized (517), CPU time= 0.01 sec<br> Commands initialized (293), CPU time= 0.01 sec, 436 directives.<br> Default parameters read. Elapsed time= 0.61 sec<br> Checking input...<br><br> Unknown command or directive NBO<br><br> 1 input errors found<br><br> ? Error<br> ? Input errors!<br> ? The problem occurs in check_input<br><br>****************************************************<br><b>The end of my output for the molpro test job</b>:<br> Unknown command or directive NBO<br><br> Unknown directive NBO for command DF-HF-SCF<br> <br> Error on DF-LMP2 directive<br><br> Unknown parameter NPASEL for set THRESH:CCSD:CFIT:LOCAL<br> ? Error<br> ? Input error<br> ? The problem occurs in scan_inp<br><br> ERROR EXIT<br> CURRENT STACK: MAIN<br><br>Best Wishes,<br> <br>Oscar<br> </div> _______________________________________________<br>Molpro-user mailing list<br><a href="mailto:Molpro-user@molpro.net">Molpro-user@molpro.net</a><br>http://www.molpro.net/mailman/listinfo/molpro-user<br></blockquote></div><br></body></html>