Jonathon Misiewicz
Jonathon Misiewicz
Given the reporter, the geometry they input is probably garbage. While I agree attempts to optimize from this are in vain, there should be a proper error message instead of...
That's why I marked "PyOptking needed." 🙂
I don't understand what Peter means by "separate tests from docs". I suspect the word "tests" should be "samples," and I have no concrete idea as to how this PR...
#2568 will fix items 2, 3, and 4, but _not_ 1.
Is the "it" you're trying the original input file you posted, or the one that Lori posted? Your input file may or may not demonstrate the problem. Noise in the...
Francesco found another example today... I'll look into this for 1.7, but I am not touching the Molecule class until after DDD is in.
The way I read this topic, the action item here is to thread `grid_field` and `grid_esp` in oeprop.
A good test of when this is fixed: the `scf-property` test line `#compare_values(-39.14134740550916, variable('B3LYP TOTaL ENERGY'), 6, "B3LYP energy") #TEST # waiting for dft fctl psivars` should pass, uncommented.
Thanks for the report. I'm intending to talk about the state of `dfocc` at the upcoming Psi conf. call, which I'm imagining is tomorrow. We need to get things re-synced...
What's the output of `conda list`? You probably need to update your version of libint2.