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markperri / chemcompute_issues

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feature request #3

Open yt203y opened 8 months ago

yt203y commented 8 months ago

Thank you for making chemcompute available publicly. I have been using chemcompute for teaching small classes for 3 years now. I have seen it improving from the first time I used. However, I would like to request following features

  1. ability to study isotope effect on vibrational frequency (AMASS keyword in GAMESS)
  2. more basis functions and functionals. Also the "6-311G+" in basis set should be "6-311+G"
  3. The IR spectrum that can be format by user, e.g doing invert x axis, invert plot, %T plot instead of abs. Thank you in advance for your consideration.
markperri commented 8 months ago

Hi, thanks for your suggestions. I have worked some on the isotope capability, but I just ran out of time to test this summer. I only try to do big improvements over the summer so that any bugs don't disrupt classes too much. The others are pretty easy to look into, but again, over the summer. I wish there was a way to snooze issues until July!

Thanks, Mark

markperri commented 3 months ago

Hi, I've implemented the isotope effect. Please test it and let me know how it works for you. Thanks, Mark

markperri commented 3 months ago

I've fixed 6-311G**+ as well. If you have suggestions on specific basis sets you'd like to see I can look to add them.