maxscheurer / cppe
C++ and Python library for Polarizable Embedding
☆22Updated 6 months ago
Alternatives and similar repositories for cppe:
Users that are interested in cppe are comparing it to the libraries listed below
- optking: A molecular geometry optimization program☆23Updated last month
- An API for the Polarizable Continuum Model☆33Updated last year
- n2v: Density-to-potential Inversion Suite☆22Updated 2 years ago
- Reusable DFT Grids for the Masses☆15Updated last year
- GauXC is a modern, modular C++ library for the evaluation of quantities related to the exchange-correlation (XC) energy (e.g. potential, …☆30Updated 6 months ago
- Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.☆44Updated 5 months ago
- Open Source Exascale Computational Chemistry Software☆25Updated last month
- This is a mirror. Please check our main website on gitlab.☆27Updated this week
- A C++ library for the efficient evaluation of integrals over effective core potentials.☆28Updated 9 months ago
- Numerical integration grid for molecules.☆49Updated 5 months ago
- MultiResolution Chemistry☆31Updated this week
- Library for local orbital scaling correction (LOSC).☆16Updated 8 months ago
- Fast computation of a gaussian and its derivative on a grid.☆30Updated 10 months ago
- ☆20Updated 3 months ago
- Finite element methods for electronic structure calculations on small systems☆35Updated this week
- The release-only repository of the subsystem focused quantum chemistry code Serenity☆33Updated last month
- adcc: Seamlessly connect your program to ADC☆34Updated this week
- QuAcK: a software for emerging quantum electronic structure methods☆24Updated this week
- ☆57Updated this week
- Python package for evaluating integrals of Gaussian type orbitals in electronic structure calculations☆27Updated this week
- Code generator for simint vectorized integrals☆28Updated 2 years ago
- A simple cube file viewer based on pythreejs☆24Updated last year
- Plane-Wave density-functional theory (DFT) development for NWChemEx electronic structure software☆15Updated this week
- A flexible ab-initio quantum chemistry library for (parameterized) configuration interaction calculations.☆18Updated last week
- Tight Binding Machine Learning Toolkit☆37Updated last week
- Solution of Hartree-Fock equations within Pople's STO-3G basis set☆36Updated 5 years ago
- GPU-accelerated coupled cluster with density fitting☆17Updated 6 years ago
- Implementation of a machine learned density functional☆36Updated 9 months ago
- Coupled-cluster package written in Python.☆38Updated last month
- RMG is an Open Source code for electronic structure calculations and modeling of materials and molecules. It is based on density function…☆48Updated last week