[molpro-user] Error with symmetry and dummies
Matthias Gottschalk
gottschalk at gfz-potsdam.de
Fri Jul 8 10:59:22 BST 2011
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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