pyscf / properties
Molecular and crystal electromagnetic properties
☆13Updated this week
Related projects ⓘ
Alternatives and complementary repositories for properties
- MPI parallelization for PySCF☆33Updated last week
- pyscf-forge is a staging ground for code that may be suitable for pyscf-core☆25Updated last week
- CCT3: A PSI4 plugin which performs active-space coupled-cluster CCSDt calculations and which can determine non-iterative corrections to C…☆13Updated last year
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆25Updated 2 weeks ago
- This package is an open-source (GPLv3) interface between QM and MM software so that QM/MM calculations can be performed with polarizable …☆12Updated 2 months ago
- A modular electronic structure theory code☆20Updated 6 years ago
- Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.☆39Updated last month
- Basis set optimization library for quantum chemistry☆32Updated 11 months ago
- optking: A molecular geometry optimization program☆20Updated 2 months ago
- Automated workflow to predict multireference character of molecules in quantum chemistry calculation☆20Updated 2 years ago
- Fast computation of a gaussian and its derivative on a grid.☆29Updated 6 months ago
- systematic molecular fragmentation by annihilation☆11Updated 4 years ago
- Python package for evaluating integrals of Gaussian type orbitals in electronic structure calculations☆23Updated last month
- Atoms-in-molecules density partitioning schemes based on stockholder recipe☆19Updated this week
- Parallel implementation of the Effective Fragment Potential Method☆24Updated 2 years ago
- stda program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, and SF-sTD-DFT)☆31Updated last year
- Crawford's Quantum Chemistry Exercises by Python approach☆29Updated 2 years ago
- Quantum Chemistry Teaching Labs and Exercises☆10Updated 2 years ago
- A flexible ab-initio quantum chemistry library for (parameterized) configuration interaction calculations.☆16Updated last week
- An open-source library for reduced-density matrix-based analysis and computation☆18Updated last year
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆43Updated last week
- n2v: Density-to-potential Inversion Suite☆21Updated 2 years ago
- The release-only repository of the subsystem focused quantum chemistry code Serenity☆29Updated 4 months ago
- A step-by-step tutorial to code the McMurchie-Davidson scheme to compute molecular integrals☆9Updated 3 years ago
- QuAcK: a software for emerging quantum electronic structure methods☆24Updated this week
- Tracking citations of atomistic simulation engines☆19Updated last week
- Dyson equation solvers for electron propagator methods☆10Updated last week
- A simple cube file viewer based on pythreejs☆23Updated last year
- Yet Another extended Hueckel Molecular Orbital Package☆19Updated 7 months ago