antoine / psi4
Publicantoine / psi4
Public
psi4.set_memory('500 MB')
h2o = psi4.geometry("\"\"
O
H 1 0.96
H 1 0.96 2 104.5
"\"\")
psi4.energy('scf/cc-pvdz')
Terminal)curl -O https://repo.anaconda.com/miniconda/Miniconda3-latest-Linux-x86_64.shsh Miniconda3-latest-Linux-x86_64.shrm -rf ~/venvconda create -n marimo -c conda-forge python=3.12ln -s ~/minicoda3/envs/marimo ~/venvconda activate marimouv export --no-editable --no-emit-project > requirements.txtpip3 install -r requirements.txtconda activate marimoconda install psi4import psi4 in your workspace