The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of molecules.
☆77May 23, 2025Updated 10 months ago
Alternatives and similar repositories for sharc
Users that are interested in sharc are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis☆38Updated this week
- A python package for performing full multiple spawning nonadiabatic molecular dynamics simulations☆25Jan 4, 2026Updated 2 months ago
- A Framework for Database Accelerated Quantum Chemistry☆11Jul 30, 2024Updated last year
- ☆34Jan 31, 2024Updated 2 years ago
- JADE-NAMD: An package for the on-the-fly nonadiabatic molecular dynamics simulation☆21Jun 1, 2021Updated 4 years ago
- ☆26Oct 26, 2022Updated 3 years ago
- Multipurpose ab initio MD program.☆12Mar 18, 2026Updated last week
- ☆54Updated this week
- OpenRSP: open-ended response theory.☆16Aug 16, 2020Updated 5 years ago
- Scripts for using pymol together with quantum chemistry programs☆17Nov 7, 2023Updated 2 years ago
- Wave-function analysis tool library☆27Oct 7, 2024Updated last year
- Tutorials showcasing various capabilities of Libra☆24Updated this week
- Molcas wavefunction assistent☆13Jul 2, 2021Updated 4 years ago
- ☆10Mar 5, 2026Updated 2 weeks ago
- Collection of codes used for quantum chemistry calculations, including Hartree-Fock, Coupled Cluster (CCSD), EOMCC, and other various thi…☆19May 17, 2021Updated 4 years ago
- A PSI4 plugin for X-ray absorption spectra (XPS, NEXAFS, PP-NEXAFS)☆11May 15, 2024Updated last year
- ☆37Sep 26, 2025Updated 5 months ago
- Quick Reaction Coordinate: normal mode displacement of transition structures☆41Mar 3, 2026Updated 3 weeks ago
- Molecular structure optimizer☆130Dec 17, 2022Updated 3 years ago
- adcc: Seamlessly connect your program to ADC☆39Updated this week
- do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals☆86Jun 8, 2024Updated last year
- ☆12Jan 29, 2018Updated 8 years ago
- Geometry optimization code that includes the TRIC coordinate system☆204Updated this week
- ☆13Apr 11, 2019Updated 6 years ago
- Real-time TDDFT for Quantum-Espresso☆24Jun 22, 2023Updated 2 years ago
- CCT3: A PSI4 plugin which performs active-space coupled-cluster CCSDt calculations and which can determine non-iterative corrections to C…☆13Oct 25, 2023Updated 2 years ago
- Fast, hackable molecular integrals☆13Jan 20, 2026Updated 2 months ago
- Molden2AIM is a utility program which can be used to create AIM-WFN, AIM-WFX, and NBO-47 files from a Molden file.☆59Jul 17, 2025Updated 8 months ago
- Automated Complex Generator☆14Dec 16, 2024Updated last year
- Semiempirical Extended Tight-Binding Program Package☆765Jan 30, 2026Updated last month
- gammcor code☆11Mar 10, 2026Updated 2 weeks ago
- Unifying machine learning and quantum chemistry with a deep neural network for molecular wavefunctions☆69Sep 17, 2019Updated 6 years ago
- A Quantum Chemistry program written in Python 3 supporting RHF, UHF, TDHF, CIS, MP2, DFT, CCSD and CCSD(T) methods.☆69May 18, 2021Updated 4 years ago
- Python tools for automating routine tasks encountered when running quantum chemistry computations.☆56Mar 11, 2026Updated 2 weeks ago
- Parsers and algorithms for computational chemistry logfiles☆397Updated this week
- Code for training PhysNet models☆113Oct 16, 2022Updated 3 years ago
- AI-enhanced computational chemistry☆138Mar 9, 2026Updated 2 weeks ago
- Collection of 'compound scripts' for use with the ORCA quantum chemistry software☆104Nov 4, 2025Updated 4 months ago
- A Toolbox for Post-Processing Quantum Chemical Wavefunction Data☆99Jul 24, 2021Updated 4 years ago