aromanro / HartreeFockLinks
A program implementing the Hartree–Fock (also post-HF: MP2, CCSD(T), CIS and TDHF/RPA)/self-consistent field method (also DIIS) with Gaussian orbitals
☆67Updated last week
Alternatives and similar repositories for HartreeFock
Users that are interested in HartreeFock are comparing it to the libraries listed below
Sorting:
- Solution of Hartree-Fock equations within Pople's STO-3G basis set☆40Updated 6 years ago
- Crawford's Quantum Chemistry Exercises by Python approach☆32Updated 3 years ago
- do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals☆84Updated last year
- ☆60Updated 6 months ago
- ☆23Updated 2 weeks ago
- ☆48Updated last week
- Repository for all summer program related programs☆47Updated 4 months ago
- The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of mole…☆76Updated 7 months ago
- ☆53Updated this week
- pyscf-forge is a staging ground for code that may be suitable for pyscf-core☆43Updated last month
- Density Functional Theory in real space, for atoms, LDA and LSDA☆30Updated this week
- An example to implement PBC SCF☆14Updated 7 years ago
- MPI parallelization for PySCF☆34Updated last year
- Interactive tutorials for the PIMD Massive Open Online Course☆24Updated 2 years ago
- CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry☆73Updated 5 months ago
- Generate 1- and 2-electron integrals so that molecular quantum chemistry software can be used for model Hamiltonians.☆35Updated last month
- 🎉 Simple restricted Hartree-Fock code in Python☆37Updated 7 years ago
- adcc: Seamlessly connect your program to ADC☆38Updated this week
- Solutions for Modern Quantum Chemistry, Szabo & Ostlund☆100Updated 10 months ago
- A python package for performing full multiple spawning nonadiabatic molecular dynamics simulations☆24Updated this week
- Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.☆59Updated 3 months ago
- MRH's research code☆25Updated 2 weeks ago
- ☆30Updated 7 years ago
- ☆44Updated last year
- PyCC is a simple, Python-based, reference implementation of the coupled cluster method of ab initio quantum chemistry.☆54Updated last month
- ASE density-functional tight-binding calculator☆68Updated 11 months ago
- ☆53Updated 2 weeks ago
- Arrow - Fast Semistochastic Heat Bath Configuration Interaction Solver (SHCI)☆34Updated 2 months ago
- A flexible ab-initio quantum chemistry library for (parameterized) configuration interaction calculations.☆22Updated 3 weeks ago
- A Python package for wave function-based quantum embedding☆37Updated last month