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#236 gaussian ZMAT creation

v_0.9.0
closed
Interface (150)
5
2012-09-12
2009-01-27
Anonymous
No

The Z-matrix builder for gaussian starts only at line 3! In 0.8.1, the matrix is generated correctly.

Example:

C
C
O r2
...

Discussion

  • Marcus D. Hanwell

    Fixed in commit 1b215b8 - this will make it into our next release. Thanks for reporting the issue.

     
  • Nobody/Anonymous

    You are welcome! By the way, it seems that both Mac and Linux versions produce the same error. I cannot say something about the windows version. Thank you for trying to resolve this bug as I really like Avogadro. It has become my standard handy tool in computational chemistry. All the best,

    Dennis Gerbig, Univ. Giessen, Germany

     
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