[molpro-user] BASIS LINEARLY DEPENDENT OR WRONG

[Kirk Peterson]

Dear Mikaela,

just remove the column containing the nuclear charges from your xyz  
input and it should then run fine.

best wishes,

Kirk

On Jan 28, 2009, at 5:50 AM, Nash, Mikaela C wrote:

> My input file is as follows:
> *** methylamine using molpro
>
> memory,50,m
> geomtyp=xyz
> geometry={
> noorient
> 9
> METHYLAMINE
> C       6.00   -3.546106990   -1.104737676   -0.000018897
> N       7.00   -2.172442389    1.330958681    0.000086927
> H       1.00   -2.625787688    2.383709991   -1.551457595
> H       1.00   -2.628539129    2.385063035    1.549879674
> H       1.00   -2.969664931   -2.180762853   -1.678381051
> H       1.00   -2.972112127   -2.179530751    1.679977869
> H       1.00   -5.613920912   -0.879714757   -0.001619495
> H       1.00    0.572243088    0.693417996    0.001046908
> CL     17.00    3.101265459   -0.171203518    0.000003779}
> BASIS
> SET=ORBITAL
> DEFAULT=aug-cc-PVDZ
> N=aug-cc-pVDZ
> S,N,EVEN,NPRIM=7,RATIO=2.5
> P,N,EVEN,NPRIM=7,RATIO=2.5
> D,N,EVEN,NPRIM=7,RATIO=2.5
> END
> RHF, MAXIT=150
> MP2
> ---
>
> Thanks,
> Mikaela
>
>
> -----Original Message-----
> From: Kirk Peterson [mailto:kipeters at wsu.edu]
> Sent: Tue 1/27/2009 9:20 PM
> To: Nash, Mikaela C
> Subject: Re: [molpro-user] BASIS LINEARLY DEPENDENT OR WRONG
>
> Mikaela,
>
> what is your actual input?
>
> -Kirk
>
> On Jan 27, 2009, at 9:00 AM, Nash, Mikaela C wrote:
>
> > I am experiencing problems when carrying out a single point
> > calculation on an MP2 neutral system, at the anionic configuration.
> > The co-ordinates I am using are
> >  C       6.00   -3.546106990   -1.104737676   -0.000018897
> >  N       7.00   -2.172442389    1.330958681    0.000086927
> >  H       1.00   -2.625787688    2.383709991   -1.551457595
> >  H       1.00   -2.628539129    2.385063035    1.549879674
> >  H       1.00   -2.969664931   -2.180762853   -1.678381051
> >  H       1.00   -2.972112127   -2.179530751    1.679977869
> >  H       1.00   -5.613920912   -0.879714757   -0.001619495
> >  H       1.00    0.572243088    0.693417996    0.001046908
> >  CL     17.00    3.101265459   -0.171203518    0.000003779
> >
> > and the geometry specification is inexplicably changing and
> > converting to this...
> >
> >  1  C       6.00   11.338356789   -6.701171044   -2.087651655
> >    2  N       7.00   13.228082920   -4.105321152    2.515147399
> >    3  H       1.00    1.889726131   -4.962019610    4.504559060
> >    4  H       1.00    1.889726131   -4.967219080    4.507115942
> >    5  H       1.00    1.889726131   -5.611853422   -4.121044550
> >    6  H       1.00    1.889726131   -5.616477952   -4.118716214
> >    7  H       1.00    1.889726131  -10.608773047   -1.662419965
> >    8  H       1.00    1.889726131    1.081382717    1.310370107
> >    9  CL     17.00   32.125344234    5.860542378   -0.323527762
> >
> >
> > The error I am getting back is ERROR: BASIS LINEARLY DEPENDENT OR
> > WRONG S. How do I stop the program from moving these around (have
> > tried the noorient command).
> > Thanks!
> >
> >
> > Heriot-Watt University is a Scottish charity registered under
> > charity number SC000278.
> > _______________________________________________
> > Molpro-user mailing list
> > Molpro-user at molpro.net
> > http://www.molpro.net/mailman/listinfo/molpro-user
>
>
>
>
> Heriot-Watt University is a Scottish charity registered under  
> charity number SC000278.

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