qcserenity / serenityLinks
The release-only repository of the subsystem focused quantum chemistry code Serenity
☆38Updated 5 months ago
Alternatives and similar repositories for serenity
Users that are interested in serenity 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
- systematic molecular fragmentation by annihilation☆11Updated 5 years ago
- optking: A molecular geometry optimization program☆23Updated last month
- n2v: Density-to-potential Inversion Suite☆23Updated 3 years ago
- Notes on Electronic Structure Theory (CHEM532)☆25Updated 7 months ago
- Fast continuum solvation based on domain decomposition☆25Updated last month
- Solution of Hartree-Fock equations within Pople's STO-3G basis set☆38Updated 6 years ago
- Collection of codes used for quantum chemistry calculations, including Hartree-Fock, Coupled Cluster (CCSD), EOMCC, and other various thi…☆18Updated 4 years ago
- TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis☆35Updated 2 months ago
- a unified interface for molecular harmonic vibrational frequency calculations☆31Updated 2 months ago
- adcc: Seamlessly connect your program to ADC☆37Updated last month
- An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimizat…☆34Updated last week
- Python implementation of electronic structure theories for simulating spectroscopic properties☆18Updated last week
- Many-body dispersion library☆56Updated last year
- A PyMOL plugin for visualizing vibrations in molecules and solids☆42Updated last year
- std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…☆44Updated 7 months ago
- Tight Binding Machine Learning Toolkit☆44Updated last month
- A Python script for rendering cube files generated by Psi4☆19Updated 6 months ago
- Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.☆54Updated last week
- Crawford's Quantum Chemistry Exercises by Python approach☆32Updated 3 years ago
- Fast computation of a gaussian and its derivative on a grid.☆31Updated last week
- A variational 2-RDM-driven CASSCF plugin to Psi4☆11Updated 4 years ago
- A simple cube file viewer based on pythreejs☆25Updated 2 years ago
- Open Orbital Optimizer☆28Updated last month
- pyscf-forge is a staging ground for code that may be suitable for pyscf-core☆40Updated last month
- PyCC is a simple, Python-based, reference implementation of the coupled cluster method of ab initio quantum chemistry.☆53Updated 3 months ago
- An API for the Polarizable Continuum Model☆35Updated 2 years ago
- ☆11Updated 7 months ago
- Tracking citations of atomistic simulation engines☆24Updated last week
- PRinceton Orbital-Free Electronic Structure Software☆30Updated 5 years ago