<html><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; ">Dear Mikaela,<div><br></div><div>just remove the column containing the nuclear charges from your xyz input and it should then run fine.</div><div><br></div><div>best wishes,</div><div><br></div><div>Kirk</div><div><br></div><div><div><div>On Jan 28, 2009, at 5:50 AM, Nash, Mikaela C wrote:</div><br class="Apple-interchange-newline"><blockquote type="cite"> <div> <!-- Converted from text/plain format --><p><font size="2">My input file is as follows:<br> *** methylamine using molpro<br> <br> memory,50,m<br> geomtyp=xyz<br> geometry={<br> noorient<br> 9<br> METHYLAMINE<br> C 6.00 -3.546106990 -1.104737676 -0.000018897<br> N 7.00 -2.172442389 1.330958681 0.000086927<br> H 1.00 -2.625787688 2.383709991 -1.551457595<br> H 1.00 -2.628539129 2.385063035 1.549879674<br> H 1.00 -2.969664931 -2.180762853 -1.678381051<br> H 1.00 -2.972112127 -2.179530751 1.679977869<br> H 1.00 -5.613920912 -0.879714757 -0.001619495<br> H 1.00 0.572243088 0.693417996 0.001046908<br> CL 17.00 3.101265459 -0.171203518 0.000003779}<br> BASIS<br> SET=ORBITAL<br> DEFAULT=aug-cc-PVDZ<br> N=aug-cc-pVDZ<br> S,N,EVEN,NPRIM=7,RATIO=2.5<br> P,N,EVEN,NPRIM=7,RATIO=2.5<br> D,N,EVEN,NPRIM=7,RATIO=2.5<br> END<br> RHF, MAXIT=150<br> MP2<br> ---<br> <br> Thanks,<br> Mikaela<br> <br> <br> -----Original Message-----<br> From: Kirk Peterson [<a href="mailto:kipeters@wsu.edu">mailto:kipeters@wsu.edu</a>]<br> Sent: Tue 1/27/2009 9:20 PM<br> To: Nash, Mikaela C<br> Subject: Re: [molpro-user] BASIS LINEARLY DEPENDENT OR WRONG<br> <br> Mikaela,<br> <br> what is your actual input?<br> <br> -Kirk<br> <br> On Jan 27, 2009, at 9:00 AM, Nash, Mikaela C wrote:<br> <br> > I am experiencing problems when carrying out a single point <br> > calculation on an MP2 neutral system, at the anionic configuration. <br> > The co-ordinates I am using are<br> > C 6.00 -3.546106990 -1.104737676 -0.000018897<br> > N 7.00 -2.172442389 1.330958681 0.000086927<br> > H 1.00 -2.625787688 2.383709991 -1.551457595<br> > H 1.00 -2.628539129 2.385063035 1.549879674<br> > H 1.00 -2.969664931 -2.180762853 -1.678381051<br> > H 1.00 -2.972112127 -2.179530751 1.679977869<br> > H 1.00 -5.613920912 -0.879714757 -0.001619495<br> > H 1.00 0.572243088 0.693417996 0.001046908<br> > CL 17.00 3.101265459 -0.171203518 0.000003779<br> ><br> > and the geometry specification is inexplicably changing and <br> > converting to this...<br> ><br> > 1 C 6.00 11.338356789 -6.701171044 -2.087651655<br> > 2 N 7.00 13.228082920 -4.105321152 2.515147399<br> > 3 H 1.00 1.889726131 -4.962019610 4.504559060<br> > 4 H 1.00 1.889726131 -4.967219080 4.507115942<br> > 5 H 1.00 1.889726131 -5.611853422 -4.121044550<br> > 6 H 1.00 1.889726131 -5.616477952 -4.118716214<br> > 7 H 1.00 1.889726131 -10.608773047 -1.662419965<br> > 8 H 1.00 1.889726131 1.081382717 1.310370107<br> > 9 CL 17.00 32.125344234 5.860542378 -0.323527762<br> ><br> ><br> > The error I am getting back is ERROR: BASIS LINEARLY DEPENDENT OR <br> > WRONG S. How do I stop the program from moving these around (have <br> > tried the noorient command).<br> > Thanks!<br> ><br> ><br> > Heriot-Watt University is a Scottish charity registered under <br> > charity number SC000278.<br> > _______________________________________________<br> > Molpro-user mailing list<br> > <a href="mailto:Molpro-user@molpro.net">Molpro-user@molpro.net</a><br> > <a href="http://www.molpro.net/mailman/listinfo/molpro-user">http://www.molpro.net/mailman/listinfo/molpro-user</a><br> <br> <br> </font> </p> </div> <br> <hr> <font face="ARIAL,HELVETICA" size="-1" color="GRAY"> Heriot-Watt University is a Scottish charity registered under charity number SC000278. <br> </font> </blockquote></div><br></div></body></html>