---
blogpost: true
date: February 1, 2021
author: James Smith
location: World
category: Tutorial
tags: HF, DFT, MCSCF
language: English
---
# Geometry Opt in PySCF
Here's how we can run a CASSCF geometry optimization of N2.
```python
from pyscf import gto, scf, mcscf
from pyscf.geomopt.geometric_solver import optimize
# Single Point Energy Calc.
mol = gto.M(atom='N 0 0 0; N 0 0 1.2', basis='ccpvdz')
mf = scf.RHF(mol)
mc = mcscf.CASSCF(mf, 4, 4)
mc.kernel()
# Set up geometry optimization
conv_params = {
'convergence_energy': 1e-4, # Eh
'convergence_grms': 3e-3, # Eh/Bohr
'convergence_gmax': 4.5e-3, # Eh/Bohr
'convergence_drms': 1.2e-2, # Angstrom
'convergence_dmax': 1.8e-2, # Angstrom
}
mol_eq = mc.Gradients().optimizer(solver='geomeTRIC').kernel(conv_params)
```
## Here's how we can include an image
We have to use relative paths if our post is a `Markdown` file. It's not the end of the world, it's just something to be aware of.
Here's the `markdown` code to include the image below (pretty easy right?):
```markdown
```
## Embed Using iframe and HTML
Here's the HTML code to imbed the a molecule in the post:
```html
```