cclib
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Add CH3OH frequency job to unit tests or regressions
This is branched from #281, which was supposed to expand the standard cclib test suite to include anharmonic frequency calculations and constrained scan calculations.
Some points:
- We'll want to rerun this in g16 which is the newest test suite.
- This job has
optinstead offreqwhich I think was the intention, so that needs to be changed. - We were supposed to parse
vibanharmsfrom this.
@berquist Do you think it's worthwhile to rerun this in g16, with freq and add it to unit tests?
Maybe, but
- We will need to decide on anharmonic frequency attributes.
- The files are not all right. The
comfile has the wrong input. - We should do this after standardizing on geometries (https://github.com/cclib/cclib/issues/407) and methods (https://github.com/cclib/cclib/issues/296, https://github.com/cclib/cclib/issues/136), at least changing this to water.