[molpro-user] symmetry problem in geometry optimization?

Peter Knowles KnowlesPJ at Cardiff.ac.uk
Thu Apr 28 08:48:06 BST 2011

This input seems not too trip up from the stated problem in Molpro 2010.1, which finds C2v symmetry, with or without a preceding 'angstrom' directive (you surely intend this). However the way the input is specified is somewhat unstable since you rely on just the right A1 in order to get the symmetry that you presumably want. Better, perhaps, to define a dummy centre to be the middle of the I-I bond.


On 28 Apr 2011, at 08:24, Jeong Sik Lim wrote:

> Dear all,
> I am optimizing I2CO2 vdw cluster in HF/aug-cc-pvtz(-pp) and C2v point group. Whenever it stops, following message is given
> “? Error
> ? Symmetry problem
> ? The problem occurs in zmatrix.f:zmat_orient”
> Is there anyone to help me to solve this problem?
> Please see the next geometry specification.
> B1=4.6199965
> B2=2.69842524
> B3=1.13624412
> B4=1.13624412
> A1=73.02001729
> A2=90.09238926
> A3=90.09238926
> D1=90.02821097
> D2=179.94357807
> geometry={
> I1,             
>  C1,                  I1,            B1
> I2,                  I1,            B2,    C1,            A1,
> O1,                  C1,            B3,    I1,            A2,    I2,            D1,  0  
>  O2,                  C1,            B3,    I1,            A2,    O1,            D2,  0 
> }
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Prof. Peter J. Knowles             
School of Chemistry, Cardiff University, Main Building, Park Place, Cardiff CF10 3AT, UK
Telephone +44 29 208 74805 Email KnowlesPJ at Cardiff.ac.uk 
WWW http://www.cardiff.ac.uk/chemy/contactsandpeople/academicstaff/knowles.html

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