[molpro-user] BASIS LINEARLY DEPENDENT OR WRONG

[Ricardo Mata]

Hi Mikaela,

If you are giving an xyz as input, (geomtyp=xyz), you have to give the
coordinates in Angstrom and only four columns in the form:

atom   x   y  z

So, in short, remove the second column (which the program interpreted
as the x-coordinate) and check if the units are right.

Cheers,
Ricardo


On Tue, Jan 27, 2009 at 5:00 PM, Nash, Mikaela C <mcn2 at hw.ac.uk> 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
>
>