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ghutchis / avogadro

Avogadro is an advanced molecular editor designed for cross-platform use in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas. It offers flexible rendering and a powerful plugin architecture.
http://avogadro.cc/
GNU General Public License v2.0
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gaussian ZMAT creation #236

Closed ghutchis closed 8 years ago

ghutchis commented 15 years ago

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 ...

Reported by: *anonymous

ghutchis commented 15 years ago

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

Original comment by: @cryos

ghutchis commented 15 years ago

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

Original comment by: nobody