[molpro-user] Error with symmetry and dummies

[Tatiana Korona]

Hi,

The solution is partially written in the error report. Molpro put in this case 
He1 on the Z axis, and He2 and He3 symmetrically on the plane xz (coordinates: 
[+-x,0,z]). So you have symmetry, X, Y for the trimer. You have lost symmetry X 
because you put He3 as dummy. So you are left with symmetry Y. It is easy to see 
by setting at the beginning the symmetry to nosym (symmetry,nosym) at the place 
where you encountered the error report, then have a look at ATOMIC COORDINATES 
and pick up the correct symmetry accordingly. Summarizing, the solution is to 
put "symmetry, y" instead of "symmetry, z" in the fourth occurence of "symmetry, 
z" in your input.

Best wishes,

Tatiana

  On Fri, 8 Jul 2011, Matthias Gottschalk wrote:

> Hallo
>
> I have the following problem which might be a bug (I also reported it) as mentioned in the output file:
>
> ZSYMEL=Z
>
> Attempt to include non-existent symmetry Z
> This should not happen .. please report as a bug
> User-specified symmetry elements: Z
> Symmetry elements: X,Y
> ? Error
> ? Symmetry error
> ? The problem occurs in zmatrix.f:zmat_evaluate
>
> ERROR EXIT
> CURRENT STACK:      MAIN
>
> The program tries to calculate clusters of He (double and triple) using differnent basis sets using some procedure:
>
>           ! do calculation
>            calc_double_D
>            calc_triple_T
>            calc_double_T
>            calc_single_T
>
> when I use the procedure for calc_triple_T:
>
> ! calculate the energies for triple, triple basis
> proc calc_triple_T
>
>  atA = '$atomA 1'
>  atB = '$atomB 2'
>  atC = '$atomC 3'
>
>  !
>  !
>  !
>  text, calculation of $atomA-$atomB-$atomC, triple basis
>  rAB = rc(i)
>  rAC = rb(i)
>  winkel = alpha(i)
>
>  geometry = {$atA;                            ! z-matrix geometry input
>              $atB, $atA, rAB;
>              $atC, $atA, rAC, $atB, winkel}
>
>  basis = aug-cc-pVDZ                          ! define basis set
>  hf                                           ! Hartee-Fock self-consistent field energy
>  CCSD(T)                                      ! calculate CCDS(T)
>  e_A_B_C_D(i) = energy                        ! energy
>
> endproc
>
> all runs fine, but when I and an additional basis set:
>
> ! calculate the energies for triple, triple basis
> proc calc_triple_T
>
>  atA = '$atomA 1'
>  atB = '$atomB 2'
>  atC = '$atomC 3'
>
>  !
>  !
>  !
>  text, calculation of $atomA-$atomB-$atomC, triple basis
>  rAB = rc(i)
>  rAC = rb(i)
>  winkel = alpha(i)
>
>  geometry = {$atA;                            ! z-matrix geometry input
>              $atB, $atA, rAB;
>              $atC, $atA, rAC, $atB, winkel}
>
>  basis = aug-cc-pVDZ                          ! define basis set
>  hf                                           ! Hartee-Fock self-consistent field energy
>  CCSD(T)                                      ! calculate CCDS(T)
>  e_A_B_C_D(i) = energy                        ! energy
>
>  basis = aug-cc-pVTZ                          ! define basis set
>  hf                                           ! Hartee-Fock self-consistent field energy
>  CCSD(T)                                      ! calculate CCDS(T)
>  e_A_B_C_T(i) = energy                        ! energy
>
>
> endproc
>
> the error shows up.
>
> The following procedure starts with:
>
> ! calculate the energies for double, triple basis
> proc calc_double_T
>
>  atA = '$atomA 1'
>  atB = '$atomB 2'
>  atC = '$atomC 3'
>
>  ! 1.
>  !
>  !
>  text, calculation of $atomA-$atomB-Ghost$atomC, triple basis
>  rAB = rc(i)
>  rAC = rb(i)
>  winkel = alpha(i)
>
>  symmetry, Z
>  geometry = {$atA;                            ! z-matrix geometry input
>              $atB, $atA, rAB;
>              $atC, $atA, rAC, $atB, winkel}
>  dummy, $atC
>
>  basis = aug-cc-pVDZ                          ! define basis set
>  hf                                           ! Hartee-Fock self-consistent field energy
>  CCSD(T)                                      ! calculate CCDS(T)
>  e_A_B_GC_D(i) = energy                       ! energy
>
>
> Also when I do not call calc_double_D the programm runs without error.
>
>
>
> Is there a possibility to avoid this behavior?
>
>
>
>
>
>
> Prof. Dr. Matthias Gottschalk
>
> Sektion 3.3: Chemistry and Physics of Earth Materials
> Tel.: +49 (0)331/288-1418
> Fax: +49 (0)331/288-1402
> Email: gottschalk at gfz-potsdam.de
> _________________________________
>
> Helmholtz-Zentrum Potsdam
> Deutsches GeoForschungsZentrum - GFZ
> Stiftung des öff. Rechts Land Brandenburg
> Telegrafenberg, D-14473 Potsdam
>
>
>
>
>
>
>
>

Dr. Tatiana Korona http://tiger.chem.uw.edu.pl/staff/tania/index.html
Quantum Chemistry Laboratory
University of Warsaw
Pasteura 1, PL-02-093 Warsaw, POLAND


`The man who makes no mistakes does not usually make anything.'
                                        Edward John Phelps (1822-1900)