RMeli / Hartree-FockLinks
Solution of Hartree-Fock equations within Pople's STO-3G basis set
☆36Updated 6 years ago
Alternatives and similar repositories for Hartree-Fock
Users that are interested in Hartree-Fock are comparing it to the libraries listed below
Sorting:
- Coupled-cluster package written in Python.☆39Updated last week
- Crawford's Quantum Chemistry Exercises by Python approach☆30Updated 2 years ago
- adcc: Seamlessly connect your program to ADC☆35Updated last month
- I can't believe it's NonAbelian!☆19Updated 2 months ago
- ☆44Updated this week
- Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.☆49Updated 7 months ago
- TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis☆31Updated 2 months ago
- do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals☆82Updated 11 months ago
- n2v: Density-to-potential Inversion Suite☆23Updated 2 years ago
- Python-based plane wave density functional theory code for educational purposes☆28Updated 2 months ago
- PyCC is a simple, Python-based, reference implementation of the coupled cluster method of ab initio quantum chemistry.☆52Updated last month
- Collection of codes used for quantum chemistry calculations, including Hartree-Fock, Coupled Cluster (CCSD), EOMCC, and other various thi…☆16Updated 4 years ago
- optking: A molecular geometry optimization program☆23Updated 3 months ago
- A flexible ab-initio quantum chemistry library for (parameterized) configuration interaction calculations.☆20Updated last month
- Amateurish molecular electronic structure program.(for linux)☆23Updated 8 years ago
- The release-only repository of the subsystem focused quantum chemistry code Serenity☆34Updated last month
- pyscf-forge is a staging ground for code that may be suitable for pyscf-core☆36Updated 2 weeks ago
- A general purpose library to study vibrational problems using diffusion monte carlo☆17Updated 8 months ago
- An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimizat…☆33Updated this week
- MRH's research code☆25Updated this week
- The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of mole…☆73Updated last week
- a unified interface for molecular harmonic vibrational frequency calculations☆31Updated 9 months ago
- Tight Binding Machine Learning Toolkit☆38Updated 2 weeks ago
- Python implementation of electronic structure theories for simulating spectroscopic properties☆17Updated last week
- std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…☆42Updated 3 months ago
- PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+☆41Updated last year
- A Python script for rendering cube files generated by Psi4☆17Updated 2 months ago
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆37Updated last week
- An example to implement PBC SCF☆14Updated 6 years ago
- Hartree-Fock Python☆18Updated 2 years ago