antoine / psi4
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Running a Basic Hartree-Fock Calculation
Link to tutorialpsi4.set_memory('500 MB')
h2o = psi4.geometry("\"\"
O
H 1 0.96
H 1 0.96 2 104.5
"\"\")
psi4.energy('scf/cc-pvdz')
H2O energy = -76.02663273509009
How to install Conda
You may want to contact Aqora admins to allocate a bigger disk for your workspace since Conda takes a lot of space.- Open your workspace editor
- Open the terminal (hint: Ctrl+`, or Ctrl+k then type
Terminal) - Download Miniconda3 installer
curl -O https://repo.anaconda.com/miniconda/Miniconda3-latest-Linux-x86_64.sh - Run Miniconda3 installer
sh Miniconda3-latest-Linux-x86_64.sh
How to create a Marimo kernel with Conda
- Remove existing venv
rm -rf ~/venv - Create Conda venv
conda create -n marimo -c conda-forge python=3.12 - Link to Conda venv
ln -s ~/minicoda3/envs/marimo ~/venv - Activate venv
conda activate marimo - Export workspace dependencies
uv export --no-editable --no-emit-project > requirements.txt - Install workspace dependencies
pip3 install -r requirements.txt
How to install Psi4
- Activate venv
conda activate marimo - Then run
conda install psi4 - You can now
import psi4in your workspace