A Framework for Database Accelerated Quantum Chemistry
☆11Jul 30, 2024Updated last year
Alternatives and similar repositories for pysurf
Users that are interested in pysurf are comparing it to the libraries listed below
Sorting:
- OpenRSP: open-ended response theory.☆16Aug 16, 2020Updated 5 years ago
- mirrored from https://gitlab.com/ccp5/dl-poly/☆10Jan 27, 2026Updated last month
- The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of mole…☆77May 23, 2025Updated 9 months ago
- A step-by-step tutorial to code the McMurchie-Davidson scheme to compute molecular integrals☆10Jul 4, 2021Updated 4 years ago
- Python quantum chemistry (experimental and test routines)☆12May 21, 2021Updated 4 years ago
- Projectively-optimized geminal and "fancyCI" wavefunctions☆17Aug 18, 2022Updated 3 years ago
- A python package for performing full multiple spawning nonadiabatic molecular dynamics simulations☆25Jan 4, 2026Updated last month
- A python script to obtain XYG3-type doubly hybrid (xDH) results using the standard Gaussian xx package (xx=03, 09 and/or 16)☆15Sep 21, 2022Updated 3 years ago
- TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis☆37Feb 10, 2026Updated 3 weeks ago
- Automated Generation of Machine Learning Models of Molecular Potential Energy Surfaces☆75Jan 19, 2026Updated last month
- Quantum Chemistry is awesome. Throw your textbook in the garbage, light the garbage can on fire, and blend the ashes into your cold brew …☆22Dec 16, 2022Updated 3 years ago
- Automatic code generation of Fast Multipole and Barnes-Hut operators☆17Oct 25, 2022Updated 3 years ago
- Molecular structure optimizer☆130Dec 17, 2022Updated 3 years ago
- Computational Chemistry Data Management Library for Machine Learning Force Field Development☆21Updated this week
- std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…☆51Oct 15, 2025Updated 4 months ago
- Numerical integration grid for molecules.☆50Feb 3, 2026Updated last month
- Let's benchmark quantum chemistry packages!☆22Nov 3, 2020Updated 5 years ago
- Tutorials showcasing various capabilities of Libra☆24Feb 15, 2026Updated 2 weeks ago
- PyCC is a simple, Python-based, reference implementation of the coupled cluster method of ab initio quantum chemistry.☆57Jan 10, 2026Updated last month
- Python interface for Q-Chem☆24Updated this week
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆58Jan 21, 2026Updated last month
- optking: A molecular geometry optimization program☆26Aug 22, 2025Updated 6 months ago
- ☆34Jan 31, 2024Updated 2 years ago
- MolSSI Integral Reference Project☆29Feb 27, 2021Updated 5 years ago
- A C++ library for the efficient evaluation of integrals over effective core potentials.☆28Jun 12, 2024Updated last year
- ☆30May 27, 2020Updated 5 years ago
- A library that enables code interoperability via the MolSSI Driver Interface.☆35Jan 29, 2026Updated last month
- VeloxChem is a Python-based open source quantum chemistry software developed for computing molecular properties and a variety of spectros…☆47Updated this week
- A voxel based approach for dynamic cluster analysis of molecular dynamics trajectories.☆32Nov 5, 2025Updated 3 months ago
- The release-only repository of the subsystem focused quantum chemistry code Serenity☆49Apr 29, 2025Updated 10 months ago
- a unified interface for molecular harmonic vibrational frequency calculations☆33Jul 28, 2025Updated 7 months ago
- A C++ class that adds arbitrary precision integers aimed at high performance and ease of use. All you need to do is replace int with huge…☆11Mar 6, 2024Updated last year
- Solution of Hartree-Fock equations within Pople's STO-3G basis set☆40Apr 7, 2019Updated 6 years ago
- adcc: Seamlessly connect your program to ADC☆39Feb 24, 2026Updated last week
- do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals☆86Jun 8, 2024Updated last year
- Automated Complex Generator☆14Dec 16, 2024Updated last year
- It's just this but programatically:☆10Feb 3, 2024Updated 2 years ago
- Quick Reaction Coordinate: normal mode displacement of transition structures☆39Updated this week
- A python utility to convert between XYZ and Z-matrix geometries.☆42Jul 21, 2022Updated 3 years ago