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Add CH3OH frequency job to unit tests or regressions

Open langner opened this issue 7 years ago • 2 comments

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 opt instead of freq which I think was the intention, so that needs to be changed.
  • We were supposed to parse vibanharms from this.

ch3oh-freq.com.gz ch3oh-freq.fchk.gz ch3oh-freq.g09.gz

langner avatar Apr 13 '18 16:04 langner

@berquist Do you think it's worthwhile to rerun this in g16, with freq and add it to unit tests?

langner avatar Sep 02 '18 03:09 langner

Maybe, but

  • We will need to decide on anharmonic frequency attributes.
  • The files are not all right. The com file 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.

berquist avatar Sep 02 '18 16:09 berquist