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
- Python implementation of electronic structure theories for simulating spectroscopic properties☆16Updated 3 weeks ago
- TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis☆30Updated last month
- CCT3: A PSI4 plugin which performs active-space coupled-cluster CCSDt calculations and which can determine non-iterative corrections to C…☆13Updated last year
- QuAcK: a software for emerging quantum electronic structure methods☆24Updated this week
- The Cornell-Holland Ab-initio Materials Package (CHAMP) is a quantum Monte Carlo suite of programs for electronic structure calculations …☆19Updated this week
- ☆10Updated 2 months ago
- optking: A molecular geometry optimization program☆23Updated 2 months ago
- n2v: Density-to-potential Inversion Suite☆23Updated 2 years ago
- Collection of codes used for quantum chemistry calculations, including Hartree-Fock, Coupled Cluster (CCSD), EOMCC, and other various thi…☆16Updated 3 years ago
- Library for local orbital scaling correction (LOSC).☆16Updated 10 months ago
- A variational 2-RDM-driven CASSCF plugin to Psi4☆10Updated 4 years ago
- GMTKN test sets in python☆11Updated 3 years ago
- Hartree-Fock Python☆17Updated 2 years ago
- Cornell-Holland Ab-initio Materials Package☆16Updated 8 months ago
- A C++ library for the efficient evaluation of integrals over effective core potentials.☆28Updated 10 months ago
- ☆11Updated last month
- The release-only repository of the subsystem focused quantum chemistry code Serenity☆33Updated last week
- A flexible ab-initio quantum chemistry library for (parameterized) configuration interaction calculations.☆19Updated 3 weeks ago
- Notes on Electronic Structure Theory (CHEM532)☆25Updated 2 months ago
- A Python script for rendering cube files generated by Psi4☆17Updated last month
- SOC integrals generator with atomic mean field approximation☆10Updated this week
- a unified interface for molecular harmonic vibrational frequency calculations☆31Updated 8 months ago
- Quantum Chemistry Teaching Labs and Exercises☆10Updated 2 years ago
- Pythonic electronic structure theory.☆17Updated last week
- A PSI4 plugin for X-ray absorption spectra (XPS, NEXAFS, PP-NEXAFS)☆11Updated 11 months ago
- An open-source library for reduced-density matrix-based analysis and computation☆20Updated 2 years ago
- Learning Machine Learning☆14Updated last year
- Crawford's Quantum Chemistry Exercises by Python approach☆30Updated 2 years ago
- Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.☆48Updated 7 months ago
- Reusable DFT Grids for the Masses☆16Updated last year