qcserenity / serenity
The release-only repository of the subsystem focused quantum chemistry code Serenity
☆33Updated last week
Alternatives and similar repositories for serenity:
Users that are interested in serenity are comparing it to the libraries listed below
- n2v: Density-to-potential Inversion Suite☆23Updated 2 years ago
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆31Updated 6 months ago
- QuAcK: a software for emerging quantum electronic structure methods☆24Updated this week
- Automatic MR based on PySCF☆13Updated this week
- a unified interface for molecular harmonic vibrational frequency calculations☆31Updated 8 months ago
- Coupled-cluster package written in Python.☆39Updated last week
- systematic molecular fragmentation by annihilation☆11Updated 5 years ago
- A C++ library for the efficient evaluation of integrals over effective core potentials.☆28Updated 10 months ago
- Reusable DFT Grids for the Masses☆16Updated last year
- Crawford's Quantum Chemistry Exercises by Python approach☆30Updated 2 years ago
- optking: A molecular geometry optimization program☆23Updated 2 months ago
- An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimizat…☆31Updated last week
- TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis☆30Updated last month
- Solution of Hartree-Fock equations within Pople's STO-3G basis set☆36Updated 6 years ago
- pyscf-forge is a staging ground for code that may be suitable for pyscf-core☆36Updated this 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
- Python-based plane wave density functional theory code for educational purposes☆26Updated last month
- Python implementation of electronic structure theories for simulating spectroscopic properties☆16Updated 3 weeks ago
- ☆30Updated last year
- Collection of codes used for quantum chemistry calculations, including Hartree-Fock, Coupled Cluster (CCSD), EOMCC, and other various thi…☆16Updated 3 years ago
- Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.☆48Updated 7 months ago
- Tight Binding Machine Learning Toolkit☆38Updated last week
- A flexible ab-initio quantum chemistry library for (parameterized) configuration interaction calculations.☆19Updated 3 weeks ago
- Fast computation of a gaussian and its derivative on a grid.☆30Updated last year
- Calculate the dispersion energy and related quantities in gas-phase systems using the exchange-hole dipole moment (XDM) model.☆19Updated 2 months ago
- A Python script for rendering cube files generated by Psi4☆17Updated last month
- ☆10Updated 2 months ago
- std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…☆42Updated 2 months ago
- Notes on Electronic Structure Theory (CHEM532)☆25Updated 2 months ago
- ☆44Updated this week