[molpro-user] symmetry error
Shireen Falah
shireen.alfalah at yahoo.com
Wed May 7 17:20:00 BST 2008
Dear All,
I am trying to run some HF and MCSCF calculations with C2V symmetry. I want to use a lower symmetry (C2 symmetry).
My molecule geometry is given in C2V. When I run the calculations with no symmetry specifications, MOLPRO reads that the point group is C2V but when I try to lower the symmetry, I got the following error message:
Attempt to include non-existent symmetry XY
Because of noorient option, program will not align to your requested symmetry elements
Try again with different symmetry request
This error can also happen in geometry optimizations that specify symmetry-breaking internal coordinates in terms of active variable
User-specified symmetry elements: XY
Symmetry elements: Y
? Error
? Symmetry error
? The problem occurs in zmatrix.f:zmat_evaluate
ERROR EXIT
I do not understand what is wrong. Can you please help me in running the calculations with lower symmetry?
My input file is attached to the end of this email.
Best wishes,
Sherin Alfalah
My input file looks as it follows:
file,2,/------------/cpdhp_ci_c2.wf
basis=VDZ
geomtyp=xyz
!geometry={nosymm,
geometry={
PLANEYZ,xy
20
oriented geometry
H 0.0 0.0 2.363560
C 0.0 0.0 -2.89146
C -1.155990 0.0 -3.72665
C 1.155990 0.0 -3.72665
C -0.7164820 0.0 -5.05085
C 0.7164820 0.0 -5.05085
N 0.0 0.0 1.36437
C 0.0 0.0 -1.42023
C 0.0 -1.186 0.701577
C 0.0 1.186 0.701577
C 0.0 -1.20632 -0.67265
C 0.0 1.20632 -0.67265
H 0.0 -2.07508 1.3125
H 0.0 2.07508 1.3125
H 0.0 -2.15353 -1.18977
H 0.0 2.15353 -1.18977
H -2.18228 0.0 -3.38497
H 2.18228 0.0 -3.384977
H -1.34835 0.0 -5.92822
H 1.34835 0.0 -5.92822
}
gprint,orbitals,civector
hf
wf,charge=0,spin=0
put, molden, cpdhp_ci_scf.molden
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