skmin-lab / unixmdLinks
☆23Updated 3 weeks ago
Alternatives and similar repositories for unixmd
Users that are interested in unixmd are comparing it to the libraries listed below
Sorting:
- Crawford's Quantum Chemistry Exercises by Python approach☆32Updated 3 years ago
- PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+☆47Updated last year
- pyscf-forge is a staging ground for code that may be suitable for pyscf-core☆43Updated 2 months ago
- ☆53Updated 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…☆76Updated 7 months ago
- MRH's research code☆25Updated last week
- adcc: Seamlessly connect your program to ADC☆38Updated last week
- A python package for performing full multiple spawning nonadiabatic molecular dynamics simulations☆24Updated 2 weeks ago
- ☆48Updated this week
- Coupled-cluster package written in Python.☆46Updated 2 months ago
- ☆60Updated 6 months ago
- ☆44Updated last year
- JADE-NAMD: An package for the on-the-fly nonadiabatic molecular dynamics simulation☆19Updated 4 years ago
- CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry☆73Updated 6 months ago
- TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis☆35Updated 2 months ago
- ☆12Updated 11 months ago
- A flexible ab-initio quantum chemistry library for (parameterized) configuration interaction calculations.☆22Updated 2 weeks ago
- do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals☆85Updated last year
- Solution of Hartree-Fock equations within Pople's STO-3G basis set☆40Updated 6 years ago
- Repository for all summer program related programs☆47Updated 5 months ago
- Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.☆76Updated 3 months ago
- Amateurish molecular electronic structure program.(for linux)☆23Updated 9 years ago
- Symbolic manipulation of operator strings for quantum chemistry☆21Updated 3 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…☆67Updated 3 weeks ago
- Document and code of python and PySCF approach XYG3 type of density functional 2nd-derivative realization☆68Updated 5 months ago
- Python-based plane wave density functional theory code for educational purposes☆33Updated 10 months ago
- PyCC is a simple, Python-based, reference implementation of the coupled cluster method of ab initio quantum chemistry.☆56Updated last week
- Python implementation of electronic structure theories for simulating spectroscopic properties☆18Updated this week
- ASE density-functional tight-binding calculator☆68Updated 11 months ago
- The release-only repository of the subsystem focused quantum chemistry code Serenity☆44Updated 8 months ago