rpmuller / pyquante2Links
Python Quantum Chemistry Reloaded. This is a rewrite of the standard PyQuante program to clean up things that have been nagging me.
☆157Updated last week
Alternatives and similar repositories for pyquante2
Users that are interested in pyquante2 are comparing it to the libraries listed below
Sorting:
- A Schema for Quantum Chemistry☆103Updated 3 years ago
- Periodic table, physical constants, and molecule parsing for quantum chemistry.☆177Updated this week
- HORTON: Helpful Open-source Research TOol for N-fermion systems☆100Updated 11 months ago
- Python module for quantum chemistry☆76Updated 2 weeks ago
- A Toolbox for Post-Processing Quantum Chemical Wavefunction Data☆99Updated 4 years ago
- Combining Psi4 and Numpy for education and development.☆384Updated 2 years ago
- CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry☆73Updated 5 months ago
- A Quantum Chemistry program written in Python 3 supporting RHF, UHF, TDHF, CIS, MP2, DFT, CCSD and CCSD(T) methods.☆69Updated 4 years ago
- A repository for quantum chemistry basis sets☆186Updated last month
- IQmol is an open source molecular editor and visualization package☆106Updated 3 years ago
- 🎉 Simple restricted Hartree-Fock code in Python☆37Updated 7 years ago
- ☆48Updated this week
- The official OpenMolcas repository is at https://gitlab.com/Molcas/OpenMolcas, this is only a mirror. OpenMolcas is a quantum chemistry s…☆68Updated this week
- ase interface for Quantum Espresso☆68Updated 5 years ago
- Quantum chemistry program executor and IO standardizer (QCSchema).☆195Updated 2 weeks ago
- Brilliantly Advanced General Electronic-structure Library☆118Updated 9 months ago
- A python package for performing full multiple spawning nonadiabatic molecular dynamics simulations☆24Updated last week
- Geometry optimization code that includes the TRIC coordinate system☆197Updated last month
- ☆60Updated 6 months ago
- Coupled-cluster package written in Python.☆46Updated last month
- Molecular structure optimizer☆128Updated 3 years ago
- ☆53Updated last week
- Repository for all summer program related programs☆47Updated 5 months ago
- do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals☆85Updated last year
- Open-source library for analyzing the results produced by ABINIT☆133Updated 2 weeks ago
- This is a simple script to plot energy profile diagrams using Python and matplotlib.☆178Updated 5 months ago
- A minimalistic atomic Density Functional Theory (DFT) code☆144Updated 2 weeks ago
- ASE density-functional tight-binding calculator☆68Updated 11 months ago
- general GTO integrals for quantum chemistry☆241Updated last month
- molecular point group symmetry lib☆89Updated last year