stecue / gMultiwfn
A third-party distribution of Multiwfn for gfortran, 100% free!
☆17Updated 6 years ago
Related projects ⓘ
Alternatives and complementary repositories for gMultiwfn
- Molden2AIM is a utility program which can be used to create AIM-WFN, AIM-WFX, and NBO-47 files from a Molden file.☆52Updated 8 months ago
- stda program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, and SF-sTD-DFT)☆31Updated last year
- This package is an open-source (GPLv3) interface between QM and MM software so that QM/MM calculations can be performed with polarizable …☆13Updated 3 months ago
- A wrapper to run xtb inside Gaussian.☆20Updated 4 years ago
- A PyMOL plugin for visualizing vibrations in molecules and solids☆40Updated last month
- ☆35Updated last week
- ☆26Updated 9 months ago
- Psi4Education Labs Public Repository. If you are submitting a new lab, please submit it to the psi4education-instructor repo.☆45Updated 2 years ago
- Collection of 'compound scripts' for use with the ORCA quantum chemistry software☆61Updated last week
- The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of mole…☆69Updated last week
- A Python script for rendering cube files generated by Psi4☆16Updated 5 months ago
- Gauge-including magnetically induced currents.☆28Updated 11 months ago
- helPME: an efficient library for particle mesh Ewald☆27Updated 2 years ago
- The release-only repository of the subsystem focused quantum chemistry code Serenity☆29Updated 5 months ago
- code for single-ended and double-ended molecular GSM☆53Updated last year
- systematic molecular fragmentation by annihilation☆11Updated 5 years ago
- PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+☆39Updated 5 months ago
- Tutorials showcasing various capabilities of Libra☆21Updated 3 months ago
- Quick Reaction Coordinate using Python☆36Updated 4 months ago
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆61Updated this week
- Python utilities for performing MECP (Minimum Energy Crossing Point) with Gaussian☆17Updated 3 years ago
- A python utility to convert between XYZ and Z-matrix geometries.☆41Updated 2 years ago
- Automated workflow to predict multireference character of molecules in quantum chemistry calculation☆20Updated 2 years ago
- Crawford's Quantum Chemistry Exercises by Python approach☆29Updated 2 years ago
- Compute Kinetic Isotope Effects using the Bigeleisen-Mayer equation☆20Updated 11 months ago
- Dynamic Radii Adjustment for COntinuum Solvation☆11Updated 8 months ago
- a unified interface for molecular harmonic vibrational frequency calculations☆30Updated 3 months ago
- A wrapper for Multiwfn (Linux) written in bash.☆9Updated 5 years ago
- Python tools for automating routine tasks encountered when running quantum chemistry computations.☆45Updated this week
- An efficient toolkit for chemical resonance analysis based on quantum chemistry calculations. It implements the quantitative theory of re…☆25Updated last year