Lori A. Burns
Lori A. Burns
current state: ``` > cat ../tests/tu1-h2o-energy/input.dat # Any line starting with the # character is a comment line #! Sample HF/cc-pVDZ H2O computation memory 600 mb molecule h2o { O...
> Is there a way to preview the docs table, short of building it myself? Right, I did mean to screenshot that.
Try `cfour__frozen_core=on` or `cfour__dropmo=7`. But it's not guaranteed that frozen-core gradients will be available. On Mon, Jun 16, 2025 at 10:18 AM griffinwilson2024 ***@***.***> wrote: > *griffinwilson2024* created an issue...
I've got write access to gau2grid. And yes, a cmake 4 pass is on my list of general priorities for psi4 at least and req'd deps.
Thanks, another one for #948 . Hopefully the slight shift is ok.
Update that facilities issues are improving, but the relevant computer is still switched off, so installers not available. I'll post here when the situation is normal again.
The relevant computer is switched on again, so installers downloadable.
Optimization in vacuo, ground-state electronic energies, and normal mode analysis are all available, depending on the method. You'd have to check what methods you intend. That paper mentions CC-F12, which...
It's nothing to worry about. I don't remember if it's some special pure-cmake step in the L2 build process or if it's a missed info-patching step, or if it has...
This will need a test, please, so we know it's fixed and don't break it again. Could you add the one from 1908 and try out `PSI_ZERO`, @lcyyork ? Otherwise...