yangwangmadrid / EzReson
An efficient toolkit for chemical resonance analysis based on quantum chemistry calculations. It implements the quantitative theory of resonance by expansion of the wave function from a DFT/HF calculation in terms of those of the Lewis structures.
☆27Updated last year
Alternatives and similar repositories for EzReson:
Users that are interested in EzReson are comparing it to the libraries listed below
- Crawford's Quantum Chemistry Exercises by Python approach☆29Updated 2 years ago
- Amateurish molecular electronic structure program.(for linux)☆22Updated 8 years ago
- ☆29Updated last year
- TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis☆30Updated 2 weeks ago
- Repository for all summer program related programs☆44Updated last year
- Coupled-cluster package written in Python.☆38Updated last week
- PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+☆41Updated 10 months ago
- A python package for performing full multiple spawning nonadiabatic molecular dynamics simulations☆23Updated last month
- Tutorials showcasing various capabilities of Libra☆22Updated last month
- The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of mole…☆73Updated 2 months ago
- a unified interface for molecular harmonic vibrational frequency calculations☆31Updated 7 months ago
- ☆43Updated this week
- Python package for evaluating integrals of Gaussian type orbitals in electronic structure calculations☆27Updated 2 weeks ago
- adcc: Seamlessly connect your program to ADC☆34Updated this week
- std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…☆41Updated last month
- JADE-NAMD: An package for the on-the-fly nonadiabatic molecular dynamics simulation☆18Updated 3 years ago
- Open-source stochastic GW software☆13Updated last year
- a demonstration of Davidson eigensolver for TDA and TDDFT problem based on PySCF☆11Updated 6 months ago
- MRH's research code☆22Updated this week
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆34Updated last week
- This small repository provides functionality for calculating the charge transfer integrals between two molecules.☆31Updated last year
- Interactive tutorials for the PIMD Massive Open Online Course☆22Updated last year
- MBX is an energy and force calculator for data-driven many-body simulations.☆36Updated 6 months ago
- efficient TDDFT-ris based on MOKIT and PySCF☆16Updated last month
- Python utilities for performing MECP (Minimum Energy Crossing Point) with Gaussian☆18Updated 4 years ago
- Basic programs for generating Slater-Koster files for the DFTB-method☆25Updated last month
- Tools to facilitate input generation and analysis of FCclasses (see http://www.iccom.cnr.it/en/fcclasses)☆13Updated last month
- software package for tight-binding DFT calculations on ground and excited states of molecules☆9Updated 5 years ago
- ☆13Updated 2 years ago
- pyscf-forge is a staging ground for code that may be suitable for pyscf-core☆35Updated this week