stefabat / MolecularIntegrals
A step-by-step tutorial to code the McMurchie-Davidson scheme to compute molecular integrals
☆10Updated 3 years ago
Alternatives and similar repositories for MolecularIntegrals:
Users that are interested in MolecularIntegrals are comparing it to the libraries listed below
- Projectively-optimized geminal and "fancyCI" wavefunctions☆17Updated 2 years ago
- Modular computation tool chain library☆17Updated this week
- n2v: Density-to-potential Inversion Suite☆22Updated 2 years ago
- optking: A molecular geometry optimization program☆23Updated last month
- Crawford's Quantum Chemistry Exercises by Python approach☆29Updated 2 years ago
- Draft for my book about implementing density functional theory☆18Updated last month
- Fast, hackable molecular integrals☆12Updated last year
- pyscf-forge is a staging ground for code that may be suitable for pyscf-core☆33Updated last week
- 🧰 A simple yet precise graphical user interface for making inputs for the ORCA quantum chemistry package☆8Updated 3 years ago
- QuAcK: a software for emerging quantum electronic structure methods☆24Updated this week
- Mathematica modules for electronic structure calculations☆27Updated last year
- Coupled Cluster for solids. Mirror of https://gitlab.cc4s.org/cc4s/cc4s☆20Updated 8 months ago
- Library for local orbital scaling correction (LOSC).☆16Updated 8 months ago
- Tracking citations of atomistic simulation engines☆19Updated last week
- Notes on Electronic Structure Theory (CHEM532)☆25Updated last month
- Yet Another extended Hueckel Molecular Orbital Package☆21Updated 11 months ago
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆31Updated 5 months ago
- Fast computation of a gaussian and its derivative on a grid.☆30Updated 10 months ago
- MOHA: MOlecular HAmiltonian☆15Updated last year
- DensToolKit is a suite of programs for analyzing the molecular electron density (ρ) and several fields derived from it. DTK also include…☆13Updated 3 months ago
- Code generator for simint vectorized integrals☆28Updated 2 years ago
- Package to handle integrals over Gaussian-type atomic orbitals.☆29Updated last week
- A modular electronic structure theory code☆21Updated 6 years ago
- Automatic equation of motion coupled cluster generator☆15Updated last year
- Stack of codes for dedicated pre- and post-processing tasks for Quantum Machine Learning (QML)☆16Updated this week
- OpenRSP: open-ended response theory.☆16Updated 4 years ago
- An API for the Polarizable Continuum Model☆33Updated last year