abelcarreras / PyQchemLinks
Python interface for Q-Chem
☆23Updated last month
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 7 months ago
- a unified interface for molecular harmonic vibrational frequency calculations☆33Updated 3 months ago
- The release-only repository of the subsystem focused quantum chemistry code Serenity☆41Updated 6 months ago
- optking: A molecular geometry optimization program☆25Updated 2 months ago
- A C++ library for the efficient evaluation of integrals over effective core potentials.☆28Updated last year
- 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
- An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimizat…☆35Updated last month
- A variational 2-RDM-driven CASSCF plugin to Psi4☆11Updated 4 years ago
- adcc: Seamlessly connect your program to ADC☆38Updated last month
- systematic molecular fragmentation by annihilation☆11Updated 5 years ago
- MPI parallelization for PySCF☆34Updated last year
- A simple cube file viewer based on pythreejs☆25Updated 2 years ago
- An API for the Polarizable Continuum Model☆36Updated 2 years ago
- n2v: Density-to-potential Inversion Suite☆23Updated 3 years ago
- A Computational Chemistry DataBase☆43Updated 4 years ago
- TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis☆35Updated 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…☆45Updated 3 weeks ago
- Many-body dispersion library☆56Updated last week
- Python implementation of electronic structure theories for simulating spectroscopic properties☆18Updated last week
- Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.☆55Updated last month
- Notes on Electronic Structure Theory (CHEM532)☆25Updated 8 months ago
- Automatic MR based on PySCF☆16Updated 2 weeks ago
- Computational Chemistry Input Generator☆50Updated last month
- Repository for all summer program related programs☆47Updated 2 months ago
- Solution of Hartree-Fock equations within Pople's STO-3G basis set☆38Updated 6 years ago
- This library tackles the construction and efficient execution of computational chemistry workflows☆50Updated last year
- Learning Machine Learning☆14Updated 2 years ago
- pyscf-forge is a staging ground for code that may be suitable for pyscf-core☆42Updated this week
- Basis set optimization library for quantum chemistry☆35Updated 4 months ago
- ☆48Updated last week