abelcarreras / PyQchemLinks
Python interface for Q-Chem
☆24Updated 3 months ago
Alternatives and similar repositories for PyQchem
Users that are interested in PyQchem are comparing it to the libraries listed below
Sorting:
- A Python script for rendering cube files generated by Psi4☆19Updated 9 months ago
- a unified interface for molecular harmonic vibrational frequency calculations☆33Updated 5 months ago
- The release-only repository of the subsystem focused quantum chemistry code Serenity☆44Updated 8 months ago
- Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.☆59Updated 3 months ago
- TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis☆35Updated 2 months ago
- Python utilities for performing MECP (Minimum Energy Crossing Point) with Gaussian☆20Updated 5 years ago
- systematic molecular fragmentation by annihilation☆11Updated 6 years ago
- A Computational Chemistry DataBase☆45Updated 4 years ago
- optking: A molecular geometry optimization program☆26Updated 4 months ago
- A C++ library for the efficient evaluation of integrals over effective core potentials.☆28Updated last year
- PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+☆46Updated last year
- n2v: Density-to-potential Inversion Suite☆24Updated 3 years ago
- Generally Applicable Atomic-Charge Dependent London Dispersion Correction☆21Updated this week
- adcc: Seamlessly connect your program to ADC☆38Updated last week
- Basis set optimization library for quantum chemistry☆36Updated 6 months ago
- CCT3: A PSI4 plugin which performs active-space coupled-cluster CCSDt calculations and which can determine non-iterative corrections to C…☆13Updated 2 years ago
- A flexible ab-initio quantum chemistry library for (parameterized) configuration interaction calculations.☆22Updated this week
- An API for the Polarizable Continuum Model☆36Updated 2 years ago
- Crawford's Quantum Chemistry Exercises by Python approach☆32Updated 3 years ago
- Computational Chemistry Input Generator☆50Updated 3 months ago
- Notes on Electronic Structure Theory (CHEM532)☆25Updated 10 months ago
- Tracking citations of atomistic simulation engines☆26Updated 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…☆50Updated 2 months ago
- This library tackles the construction and efficient execution of computational chemistry workflows☆52Updated last year
- Public repository for symmetry-adapted Gaussian Process Regression (SA-GPR)☆21Updated 11 months ago
- A simple cube file viewer based on pythreejs☆25Updated 2 years ago
- Collection of codes used for quantum chemistry calculations, including Hartree-Fock, Coupled Cluster (CCSD), EOMCC, and other various thi…☆19Updated 4 years 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 last year
- An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimizat…☆57Updated this week
- This small repository provides functionality for calculating the charge transfer integrals between two molecules.☆33Updated 2 years ago