mqcomplab / FanpyLinks
Fanpy is a free and open-source Python library for developing and testing multideterminant wavefunctions and related ab initio methods in electronic structure theory.
☆20Updated 2 weeks ago
Alternatives and similar repositories for Fanpy
Users that are interested in Fanpy are comparing it to the libraries listed below
Sorting:
- TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis☆36Updated 3 months ago
- Coupled-cluster package written in Python.☆46Updated 2 months ago
- A python package for performing full multiple spawning nonadiabatic molecular dynamics simulations☆25Updated last month
- ☆48Updated this week
- I can't believe it's NonAbelian!☆31Updated last month
- adcc: Seamlessly connect your program to ADC☆38Updated this week
- Crawford's Quantum Chemistry Exercises by Python approach☆32Updated 3 years ago
- ☆12Updated 11 months ago
- An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimizat…☆57Updated this week
- ☆60Updated 7 months ago
- PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+☆47Updated last year
- Repository for all summer program related programs☆47Updated 5 months ago
- ☆53Updated last week
- The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of mole…☆76Updated 8 months ago
- JADE-NAMD: An package for the on-the-fly nonadiabatic molecular dynamics simulation☆20Updated 4 years ago
- Automated Generation of Machine Learning Models of Molecular Potential Energy Surfaces☆75Updated 3 weeks ago
- std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…☆51Updated 3 months ago
- do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals☆85Updated last year
- PyCC is a simple, Python-based, reference implementation of the coupled cluster method of ab initio quantum chemistry.☆57Updated 3 weeks ago
- Collection of codes used for quantum chemistry calculations, including Hartree-Fock, Coupled Cluster (CCSD), EOMCC, and other various thi…☆19Updated 4 years ago
- MRH's research code☆25Updated this week
- Psi4Education Labs Public Repository. If you are submitting a new lab, please submit it to the psi4education-instructor repo.☆55Updated 3 years ago
- HORTON: Helpful Open-source Research TOol for N-fermion systems☆100Updated 11 months ago
- Python implementation of electronic structure theories for simulating spectroscopic properties☆20Updated this week
- Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.☆80Updated 2 weeks ago
- Symbolic manipulation of operator strings for quantum chemistry☆21Updated 3 years ago
- ☆45Updated last year
- Solution of Hartree-Fock equations within Pople's STO-3G basis set☆40Updated 6 years ago
- pyscf-forge is a staging ground for code that may be suitable for pyscf-core☆43Updated 2 weeks ago
- The release-only repository of the subsystem focused quantum chemistry code Serenity☆45Updated 9 months ago