hjkgrp / MultirefPredictLinks
Automated workflow to predict multireference character of molecules in quantum chemistry calculation
☆20Updated 2 years ago
Alternatives and similar repositories for MultirefPredict
Users that are interested in MultirefPredict are comparing it to the libraries listed below
Sorting:
- CCT3: A PSI4 plugin which performs active-space coupled-cluster CCSDt calculations and which can determine non-iterative corrections to C…☆13Updated last year
- A Python script for rendering cube files generated by Psi4☆17Updated 2 months ago
- This package is an open-source (GPLv3) interface between QM and MM software so that QM/MM calculations can be performed with polarizable …☆15Updated 9 months ago
- A PyMOL plugin for visualizing vibrations in molecules and solids☆42Updated 8 months ago
- A wrapper to run xtb inside Gaussian.☆22Updated 4 years ago
- This library tackles the construction and efficient execution of computational chemistry workflows☆47Updated last year
- Quick Reaction Coordinate using Python☆38Updated 11 months ago
- Atoms-in-molecules density partitioning schemes based on stockholder recipe☆22Updated last week
- std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…☆42Updated 3 months ago
- a unified interface for molecular harmonic vibrational frequency calculations☆31Updated 9 months ago
- Solvent accessible surface area calculation☆17Updated 2 months ago
- A simple cube file viewer based on pythreejs☆24Updated last year
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆51Updated this week
- APDFT calculates quantumchemical results for many molecules at once.☆14Updated last year
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆31Updated 7 months ago
- Learning Machine Learning☆14Updated last year
- Fast continuum solvation based on domain decomposition☆23Updated last month
- Python interface for Q-Chem☆22Updated 3 months ago
- sTDA-xTB Hamiltonian for ground state☆20Updated 3 years ago
- Dynamic Radii Adjustment for COntinuum Solvation☆13Updated 4 months ago
- Quasiclassical and classical dynamics with Gaussian☆12Updated 4 years ago
- Basis set optimization library for quantum chemistry☆35Updated last year
- Parallel implementation of the Effective Fragment Potential Method☆24Updated 2 years ago
- optking: A molecular geometry optimization program☆23Updated 3 months ago
- systematic molecular fragmentation by annihilation☆11Updated 5 years ago
- AutoTST: A framework to perform automated transition state theory calculations☆38Updated 9 months ago
- Public repository for symmetry-adapted Gaussian Process Regression (SA-GPR)☆20Updated 4 months ago
- A library that enables code interoperability via the MolSSI Driver Interface.☆33Updated 4 months ago
- A Package for Parametrization of Molecular Mechanics Force Fields☆32Updated 2 years ago
- An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimizat…☆33Updated last week