Jonathon Misiewicz
Jonathon Misiewicz
Per conference call, L2 cleanup is moved to 1.5.
Hello, I'm the developer who implemented ADIIS in Psi4. Thanks for your patience. Between some life changes and issues compiling Psi4, I haven't been able to look at this issue...
Sounds good! @susilehtola's diagnosis of a badly behaved numerical functional sounds viable to me. He's more knowledgeable about how to treat such situations than I am. And yes, I'm starting...
Why do you think the key point here is that this is DFT? I was able to observe a similar error in gradients using the same system and Hartree-Fock. I'd...
The following input file demonstrates errors in the second decimal place: ``` molecule { La 1 -0.5 0 La 1 0.5 0 O 0 -1 0 O 0 0 0...
Hi, I'm one of the core developers for Psi. One of my personal objectives for this year is to _replace_ our current I/O system, which has not been significantly redesigned...
First batch of questions: Can TREXIO be extended to support other C++ types, such as `complex` or `double`? If a section has no data, e.g., Psi doesn't use a cell...
Okay, great. If the answer to the third question is "no", then I'd be interested to have Psi4 _support_ TREXIO, but it's not going to solve our "big picture" I/O...
Thanks for the response. Psi is no stranger to forking our dependencies to fit our needs. Remember that one of our requirements is ease of use. For example, let's take...
Just to make sure I understand how the library works: During the installation procedure, there will be a `trex.json` file added. The contents of this file change the _groups_ and...