GreenGroup / RPMDrateLinks
Compute dynamic properties of chemical systems using ring polymer molecular dynamics simulations
☆10Updated 12 years ago
Alternatives and similar repositories for RPMDrate
Users that are interested in RPMDrate are comparing it to the libraries listed below
Sorting:
- mirrored from https://gitlab.com/ccp5/dl-poly/☆9Updated 3 weeks ago
- Accurate many-body perturbation theory calculations of the electronic structure of molecules and clusters☆44Updated last week
- Open source stochastic quantum chemistry☆76Updated this week
- Quantum Chemistry Laboratory package☆20Updated 3 years ago
- MolSSI Integral Reference Project☆25Updated 4 years ago
- Brilliantly Advanced General Electronic-structure Library☆107Updated 3 months ago
- Benchmark data for density-functional theory method development.☆15Updated last month
- efficient TDDFT-ris based on MOKIT and PySCF☆17Updated 4 months ago
- Resources for teaching quantum chemistry courses in Bonn☆41Updated last month
- An API for the Polarizable Continuum Model☆34Updated 2 years ago
- Python library for advanced atomistic simulations☆23Updated 7 years ago
- molecular point group symmetry lib☆87Updated 10 months ago
- A general purpose library to study vibrational problems using diffusion monte carlo☆17Updated 9 months ago
- A fast domain decomposition based implementation of the COSMO solvation model☆15Updated 5 years ago
- Computational Statistical Mechanics Tutorials☆15Updated 12 years ago
- public version of our general contraction code project☆11Updated 2 months ago
- Library version of S. Grimmes DFTD3 code.☆11Updated 3 years ago
- Set of quantum chemistry programs and libraries☆44Updated 4 years ago
- Code generator for simint vectorized integrals☆28Updated 2 years ago
- A python script to obtain XYG3-type doubly hybrid (xDH) results using the standard Gaussian xx package (xx=03, 09 and/or 16)☆15Updated 2 years ago
- Many-body dispersion library☆55Updated 9 months ago
- Numerical integration grid for molecules.☆50Updated 9 months ago
- adcc: Seamlessly connect your program to ADC☆36Updated 2 weeks ago
- MAterials Simulation Toolkit for use with pymatgen☆17Updated last year
- molekel☆10Updated 10 years ago
- The Massively Parallel Quantum Chemistry program, MPQC, computes properties of atoms and molecules from first principles using the time i…☆71Updated last year
- C++ and Python library for Polarizable Embedding☆22Updated 10 months ago
- OpenRSP: open-ended response theory.☆16Updated 4 years ago
- A PSI4 plugin for X-ray absorption spectra (XPS, NEXAFS, PP-NEXAFS)☆11Updated last year
- pyscf-forge is a staging ground for code that may be suitable for pyscf-core☆37Updated last month