robashaw / libecpintLinks
A C++ library for the efficient evaluation of integrals over effective core potentials.
☆28Updated last year
Alternatives and similar repositories for libecpint
Users that are interested in libecpint are comparing it to the libraries listed below
Sorting:
- Fast computation of a gaussian and its derivative on a grid.☆30Updated last month
- A simple cube file viewer based on pythreejs☆24Updated last year
- optking: A molecular geometry optimization program☆23Updated this week
- The release-only repository of the subsystem focused quantum chemistry code Serenity☆35Updated 3 months ago
- Reusable DFT Grids for the Masses☆16Updated last year
- TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis☆34Updated 2 weeks ago
- Numerical integration grid for molecules.☆50Updated 9 months ago
- a unified interface for molecular harmonic vibrational frequency calculations☆31Updated last week
- adcc: Seamlessly connect your program to ADC☆36Updated this week
- Notes on Electronic Structure Theory (CHEM532)☆25Updated 5 months ago
- Many-body dispersion library☆55Updated 10 months ago
- PyCC is a simple, Python-based, reference implementation of the coupled cluster method of ab initio quantum chemistry.☆52Updated last month
- An API for the Polarizable Continuum Model☆34Updated 2 years ago
- n2v: Density-to-potential Inversion Suite☆23Updated 2 years ago
- Open Orbital Optimizer☆24Updated last month
- A PSI4 plugin for X-ray absorption spectra (XPS, NEXAFS, PP-NEXAFS)☆11Updated last year
- systematic molecular fragmentation by annihilation☆11Updated 5 years ago
- Fast continuum solvation based on domain decomposition☆23Updated last month
- Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.☆53Updated 3 weeks ago
- TREX I/O library☆55Updated this week
- A Python script for rendering cube files generated by Psi4☆19Updated 4 months ago
- C++ and Python library for Polarizable Embedding☆22Updated 11 months ago
- Tight Binding Machine Learning Toolkit☆40Updated this week
- Learning Machine Learning☆14Updated last year
- An example to implement PBC SCF☆14Updated 7 years ago
- Coupled-cluster package written in Python.☆43Updated 2 months ago
- pyscf-forge is a staging ground for code that may be suitable for pyscf-core☆38Updated 2 months ago
- Yet Another extended Hueckel Molecular Orbital Package☆26Updated 4 months ago
- ☆44Updated this week
- An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimizat…☆33Updated last month