mickcollins / SMFAPACLinks
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
Sorting:
- The release-only repository of the subsystem focused quantum chemistry code Serenity☆35Updated 3 months ago
- The Cornell-Holland Ab-initio Materials Package (CHAMP) is a quantum Monte Carlo suite of programs for electronic structure calculations …☆20Updated 2 weeks 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
- n2v: Density-to-potential Inversion Suite☆23Updated 2 years ago
- Python implementation of electronic structure theories for simulating spectroscopic properties☆17Updated last week
- Donostia Natural Orbital Functional Software☆20Updated 8 months ago
- A variational 2-RDM-driven CASSCF plugin to Psi4☆11Updated 4 years ago
- A Python script for rendering cube files generated by Psi4☆19Updated 4 months ago
- A C++ library for the efficient evaluation of integrals over effective core potentials.☆28Updated last year
- Python utilities for performing MECP (Minimum Energy Crossing Point) with Gaussian☆18Updated 4 years ago
- Automatic MR based on PySCF☆15Updated 2 weeks ago
- Notes on Electronic Structure Theory (CHEM532)☆25Updated 5 months ago
- GMTKN test sets in python☆11Updated 3 years ago
- An open-source library for reduced-density matrix-based analysis and computation☆20Updated 2 years ago
- Crawford's Quantum Chemistry Exercises by Python approach☆31Updated 3 years ago
- Pythonic electronic structure theory.☆18Updated 2 months ago
- Collection of codes used for quantum chemistry calculations, including Hartree-Fock, Coupled Cluster (CCSD), EOMCC, and other various thi…☆16Updated 4 years ago
- TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis☆34Updated 2 weeks ago
- optking: A molecular geometry optimization program☆23Updated last week
- Quantum Chemistry Teaching Labs and Exercises☆10Updated 2 years ago
- Library for local orbital scaling correction (LOSC).☆16Updated last year
- An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimizat…☆33Updated last month
- Cornell-Holland Ab-initio Materials Package☆16Updated 11 months ago
- A flexible ab-initio quantum chemistry library for (parameterized) configuration interaction calculations.☆20Updated 3 months ago
- Hartree-Fock Python☆18Updated 2 years ago
- Tracking citations of atomistic simulation engines☆23Updated 3 weeks ago
- A PSI4 plugin for X-ray absorption spectra (XPS, NEXAFS, PP-NEXAFS)☆11Updated last year
- adcc: Seamlessly connect your program to ADC☆36Updated this week
- A simple cube file viewer based on pythreejs☆24Updated last year
- WEST code☆23Updated this week