[molpro-user] symmetry problem in geometry optimization?
Jeong Sik Lim
jslim at berkeley.edu
Thu Apr 28 08:24:08 BST 2011
I am optimizing I2CO2 vdw cluster in HF/aug-cc-pvtz(-pp) and C2v point
group. Whenever it stops, following message is given
? 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.
C1, I1, B1
I2, I1, B2, C1, A1,
O1, C1, B3, I1, A2, I2,
O2, C1, B3, I1, A2, O1,
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