abelcarreras / PyQchem
Python interface for Q-Chem
☆21Updated 3 weeks ago
Related projects ⓘ
Alternatives and complementary repositories for PyQchem
- Generally Applicable Atomic-Charge Dependent London Dispersion Correction☆20Updated this week
- a unified interface for molecular harmonic vibrational frequency calculations☆30Updated 3 months ago
- The release-only repository of the subsystem focused quantum chemistry code Serenity☆29Updated 5 months ago
- adcc: Seamlessly connect your program to ADC☆32Updated last week
- Python package for evaluating integrals of Gaussian type orbitals in electronic structure calculations☆26Updated this week
- Crawford's Quantum Chemistry Exercises by Python approach☆29Updated 2 years ago
- TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis☆30Updated 4 months ago
- Basis set optimization library for quantum chemistry☆32Updated 11 months ago
- PyCC is a simple, Python-based, reference implementation of the coupled cluster method of ab initio quantum chemistry.☆43Updated 5 months ago
- A Python script for rendering cube files generated by Psi4☆16Updated 5 months ago
- A simple cube file viewer based on pythreejs☆23Updated last year
- stda program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, and SF-sTD-DFT)☆31Updated last year
- optking: A molecular geometry optimization program☆21Updated 2 months ago
- ☆39Updated this week
- A Computational Chemistry DataBase☆35Updated 3 years ago
- CCT3: A PSI4 plugin which performs active-space coupled-cluster CCSDt calculations and which can determine non-iterative corrections to C…☆13Updated last year
- do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals☆79Updated 5 months ago
- A flexible ab-initio quantum chemistry library for (parameterized) configuration interaction calculations.☆17Updated 3 weeks ago
- PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+☆39Updated 5 months ago
- A C++ library for the efficient evaluation of integrals over effective core potentials.☆28Updated 5 months ago
- Automated workflow to predict multireference character of molecules in quantum chemistry calculation☆20Updated 2 years ago
- Python utilities for performing MECP (Minimum Energy Crossing Point) with Gaussian☆17Updated 3 years ago
- Notes on Electronic Structure Theory (CHEM532)☆23Updated 9 months ago
- Solution of Hartree-Fock equations within Pople's STO-3G basis set☆36Updated 5 years ago
- The main repository of Open Quantum Platform (OpenQP)☆23Updated this week
- MPI parallelization for PySCF☆33Updated 3 weeks ago
- Parallel implementation of the Effective Fragment Potential Method☆24Updated 2 years ago
- Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.☆40Updated last month
- code for single-ended and double-ended molecular GSM☆53Updated last year