cclib/cclib — pull request #119 by berquist (2014-07-07 01:13:31+00:00)
Title: Initial Q-Chem parser

Current tests that don't pass:
* The maximum Raman intensity is 587.48, not 575 +/- 8. I'm not sure if this is because it's due to numerical differentiation, but changing the finite difference step size and the SCF convergence criteria didn't help much.
* Two TDDFT issues. `etoscs` might not be parsed right (I'm assuming it's 'strength'), and the maximum excitation value is outside the assertion range (48697, not 41000 +/- 5000). This is analytic, not numerical.