8000 Gaussian: constrained geometry optimization + frequencies by berquist · Pull Request #217 · cclib/cclib-data · GitHub
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Gaussian: constrained geometry optimization + frequencies #217

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@berquist berquist commented Jun 5, 2025

From patonlab/GoodVibes#72

This currently doesn't parse without a fix.

From patonlab/GoodVibes#72

Reported-by: Xinglong Zhang <xinglong.zhang@cuhk.edu.hk>
@berquist berquist force-pushed the goodvibes-constrained-geo-opt branch from 3e4e644 to a849992 Compare June 9, 2025 14:04
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