psi-rking / optkingLinks
optking: A molecular geometry optimization program
☆23Updated last month
Alternatives and similar repositories for optking
Users that are interested in optking are comparing it to the libraries listed below
Sorting:
- A simple cube file viewer based on pythreejs☆25Updated 2 years ago
- A C++ library for the efficient evaluation of integrals over effective core potentials.☆28Updated last year
- PyCC is a simple, Python-based, reference implementation of the coupled cluster method of ab initio quantum chemistry.☆53Updated 3 months ago
- Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.☆54Updated last week
- adcc: Seamlessly connect your program to ADC☆37Updated this week
- Fast computation of a gaussian and its derivative on a grid.☆31Updated last week
- An API for the Polarizable Continuum Model☆35Updated 2 years ago
- Numerical integration grid for molecules.☆50Updated last month
- n2v: Density-to-potential Inversion Suite☆23Updated 3 years ago
- The release-only repository of the subsystem focused quantum chemistry code Serenity☆38Updated 5 months ago
- Notes on Electronic Structure Theory (CHEM532)☆25Updated 7 months ago
- TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis☆35Updated 2 months ago
- TREX I/O library☆61Updated 3 weeks ago
- Learning Machine Learning☆14Updated 2 years ago
- Reusable DFT Grids for the Masses☆16Updated 3 weeks ago
- systematic molecular fragmentation by annihilation☆11Updated 5 years ago
- a unified interface for molecular harmonic vibrational frequency calculations☆31Updated 2 months ago
- Hartree-Fock Python☆19Updated 2 years ago
- do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals☆83Updated last year
- Gold-Standard Chemical Database 138 (GSCDB138)☆21Updated 2 weeks ago
- pyscf-forge is a staging ground for code that may be suitable for pyscf-core☆40Updated last month
- Open Orbital Optimizer☆28Updated last month
- Many-body dispersion library☆56Updated last year
- Python interface for Q-Chem☆23Updated last week
- Open Source Exascale Quantum Chemistry Software☆28Updated this week
- A flexible ab-initio quantum chemistry library for (parameterized) configuration interaction calculations.☆21Updated this week
- Solution of Hartree-Fock equations within Pople's STO-3G basis set☆38Updated 6 years ago
- Repository for all summer program related programs☆47Updated last month
- A Python package for wave function-based quantum embedding☆35Updated last week
- Coupled-cluster package written in Python.☆46Updated 2 months ago