README.md

MESP: My Electronic Structure Package

A Psi4NumPy-based electronic structure package for test and reference implementations in Python. Same requirements as Psi4NumPy.

To install, run:

pip install -e .

To test, run:

py.test

Implemented methods:

• SCF
• • RHF (with DIIS)
• MP2
• • Spin-orbital
• CCSD
• • Spin-orbital
• • Spin-adapted (with DIIS)
• CC2
• • Spin-orbital
• • Spin-adapted (with DIIS)