psi-rking / optkingLinks
optking: A molecular geometry optimization program
☆25Updated 2 months ago
Alternatives and similar repositories for optking
Users that are interested in optking are comparing it to the libraries listed below
Sorting:
- A C++ library for the efficient evaluation of integrals over effective core potentials.☆28Updated last year
- A simple cube file viewer based on pythreejs☆25Updated 2 years ago
- Fast computation of a gaussian and its derivative on a grid.☆31Updated last month
- An API for the Polarizable Continuum Model☆36Updated 2 years ago
- Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.☆56Updated last month
- The release-only repository of the subsystem focused quantum chemistry code Serenity☆41Updated 6 months ago
- adcc: Seamlessly connect your program to ADC☆38Updated last month
- systematic molecular fragmentation by annihilation☆11Updated 6 years ago
- PyCC is a simple, Python-based, reference implementation of the coupled cluster method of ab initio quantum chemistry.☆54Updated 4 months ago
- Notes on Electronic Structure Theory (CHEM532)☆25Updated 9 months ago
- n2v: Density-to-potential Inversion Suite☆23Updated 3 years ago
- Many-body dispersion library☆56Updated 2 weeks ago
- TREX I/O library☆61Updated 2 months ago
- Reusable DFT Grids for the Masses☆19Updated 2 months ago
- Numerical integration grid for molecules.☆50Updated 2 months ago
- TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis☆35Updated last week
- a unified interface for molecular harmonic vibrational frequency calculations☆33Updated 3 months ago
- Gold-Standard Chemical Database 138 (GSCDB138)☆24Updated last week
- Hartree-Fock Python☆20Updated 2 years ago
- do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals☆83Updated last year
- C++ and Python library for Polarizable Embedding☆22Updated 2 weeks ago
- pyscf-forge is a staging ground for code that may be suitable for pyscf-core☆42Updated last week
- ☆59Updated 4 months ago
- decodense: Bond- and atom-wise decompositions of HF and KS-DFT calculations☆11Updated 11 months ago
- Open Orbital Optimizer☆29Updated 3 months ago
- The Cornell-Holland Ab-initio Materials Package (CHAMP) is a quantum Monte Carlo suite of programs for electronic structure calculations …☆20Updated this week
- Learning Machine Learning☆14Updated 2 years ago
- MPI parallelization for PySCF☆34Updated last year
- A flexible ab-initio quantum chemistry library for (parameterized) configuration interaction calculations.☆22Updated last month
- Open Source Exascale Quantum Chemistry Software☆28Updated last week