mickcollins / SMFAPAC
systematic molecular fragmentation by annihilation
☆11Updated 5 years ago
Alternatives and similar repositories for SMFAPAC:
Users that are interested in SMFAPAC are comparing it to the libraries listed below
- GMTKN test sets in python☆10Updated 3 years ago
- The Cornell-Holland Ab-initio Materials Package (CHAMP) is a quantum Monte Carlo suite of programs for electronic structure calculations …☆18Updated 3 weeks ago
- QuAcK: a software for emerging quantum electronic structure methods☆24Updated 2 weeks ago
- Python-based implementation of electronic structure theories for simulating spectroscopic properties☆12Updated last week
- The release-only repository of the subsystem focused quantum chemistry code Serenity☆32Updated 2 weeks ago
- Collection of codes used for quantum chemistry calculations, including Hartree-Fock, Coupled Cluster (CCSD), EOMCC, and other various thi…☆16Updated 3 years ago
- optking: A molecular geometry optimization program☆23Updated 3 weeks ago
- TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis☆30Updated this week
- 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 variational 2-RDM-driven CASSCF plugin to Psi4☆10Updated 4 years ago
- Library for local orbital scaling correction (LOSC).☆16Updated 8 months ago
- Hartree-Fock Python☆17Updated 2 years ago
- ☆10Updated 3 weeks ago
- A C++ library for the efficient evaluation of integrals over effective core potentials.☆28Updated 9 months ago
- A Python script for rendering cube files generated by Psi4☆17Updated 2 months ago
- Crawford's Quantum Chemistry Exercises by Python approach☆29Updated 2 years ago
- a unified interface for molecular harmonic vibrational frequency calculations☆30Updated 6 months ago
- Notes on Electronic Structure Theory (CHEM532)☆25Updated 3 weeks ago
- Cornell-Holland Ab-initio Materials Package☆15Updated 7 months ago
- Learning Machine Learning☆15Updated last year
- n2v: Density-to-potential Inversion Suite☆22Updated 2 years ago
- Reusable DFT Grids for the Masses☆15Updated last year
- A simple cube file viewer based on pythreejs☆24Updated last year
- A PSI4 plugin for X-ray absorption spectra (XPS, NEXAFS, PP-NEXAFS)☆11Updated 9 months ago
- Quantum Chemistry Teaching Labs and Exercises☆10Updated 2 years ago
- Fast continuum solvation based on domain decomposition☆22Updated 3 months ago
- An example to implement PBC SCF☆13Updated 6 years ago
- Arrow - Fast Semistochastic Heat Bath Configuration Interaction Solver (SHCI)☆27Updated last year
- Repository for PseudopotentialLibrary.org website and database☆14Updated 8 months ago