jjgoings / McMurchie-DavidsonLinks
do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals
☆82Updated last year
Alternatives and similar repositories for McMurchie-Davidson
Users that are interested in McMurchie-Davidson are comparing it to the libraries listed below
Sorting:
- PyCC is a simple, Python-based, reference implementation of the coupled cluster method of ab initio quantum chemistry.☆52Updated last week
- adcc: Seamlessly connect your program to ADC☆36Updated last week
- ☆58Updated last week
- HORTON: Helpful Open-source Research TOol for N-fermion systems☆97Updated 5 months ago
- ☆44Updated this week
- Coupled-cluster package written in Python.☆41Updated last month
- CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry☆70Updated last month
- TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis☆34Updated 3 months ago
- Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.☆51Updated 9 months ago
- Solution of Hartree-Fock equations within Pople's STO-3G basis set☆36Updated 6 years ago
- Many-body dispersion library☆55Updated 9 months ago
- ☆53Updated 3 weeks ago
- Repository for all summer program related programs☆45Updated this week
- TREX I/O library☆53Updated this week
- pyscf-forge is a staging ground for code that may be suitable for pyscf-core☆37Updated last month
- ☆32Updated 9 months ago
- Crawford's Quantum Chemistry Exercises by Python approach☆31Updated 3 years ago
- I can't believe it's NonAbelian!☆24Updated this week
- Numerical integration grid for molecules.☆50Updated 8 months ago
- Symbolic manipulation of operator strings for quantum chemistry☆21Updated 2 years ago
- Generate 1- and 2-electron integrals so that molecular quantum chemistry software can be used for model Hamiltonians.☆34Updated 2 weeks ago
- 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 month
- C++ and Python library for Polarizable Embedding☆22Updated 10 months ago
- ☆52Updated this week
- Quantum Package : a programming environment for wave function methods☆74Updated last week
- A python package for performing full multiple spawning nonadiabatic molecular dynamics simulations☆23Updated 5 months ago
- MRH's research code☆25Updated last week
- An example to implement PBC SCF☆14Updated 7 years ago
- A program implementing the Hartree–Fock (also post-HF: MP2, CCSD(T), CIS and TDHF/RPA)/self-consistent field method (also DIIS) with Gaus …☆62Updated 11 months ago
- Open source stochastic quantum chemistry☆76Updated 2 months ago