[molpro-user] Error with symmetry and dummies

[Matthias Gottschalk]

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







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