zorkzou / Molden2AIMLinks
Molden2AIM is a utility program which can be used to create AIM-WFN, AIM-WFX, and NBO-47 files from a Molden file.
☆58Updated 3 months ago
Alternatives and similar repositories for Molden2AIM
Users that are interested in Molden2AIM are comparing it to the libraries listed below
Sorting:
- std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…☆45Updated 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…☆75Updated 5 months ago
- Collection of 'compound scripts' for use with the ORCA quantum chemistry software☆90Updated last week
- A Python code to quickly derive ab initio parameterized force fields.☆44Updated 2 years ago
- code for single-ended and double-ended molecular GSM☆63Updated 3 weeks ago
- Molecular structure optimizer☆126Updated 2 years ago
- ☆36Updated last week
- Automated Generation of Machine Learning Models of Molecular Potential Energy Surfaces☆73Updated 4 months ago
- This small repository provides functionality for calculating the charge transfer integrals between two molecules.☆32Updated 2 years ago
- a unified interface for molecular harmonic vibrational frequency calculations☆33Updated 3 months ago
- Thermal and photochemical reaction path optimization and discovery☆70Updated last year
- A PyMOL plugin for visualizing vibrations in molecules and solids☆43Updated last month
- A python utility to convert between XYZ and Z-matrix geometries.☆42Updated 3 years ago
- A Python software package for saddle point optimization and minimization of atomic systems.☆120Updated last month
- Light-weight tight-binding framework☆168Updated 3 months ago
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆70Updated last year
- PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+☆45Updated last year
- Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.☆123Updated 2 weeks ago
- Efficient And Fully Differentiable Extended Tight-Binding☆105Updated this week
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆94Updated last week
- Development versions of the g-xTB method. Final implementation will not happen here but in tblite (https://github.com/tblite/tblite).☆113Updated 3 months ago
- Python Library for Automating Molecular Simulations☆86Updated last week
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆54Updated 2 months ago
- MDAnalysis wrapper around Packmol☆34Updated 2 years ago
- Psi4Education Labs Public Repository. If you are submitting a new lab, please submit it to the psi4education-instructor repo.☆54Updated 3 years ago
- This library tackles the construction and efficient execution of computational chemistry workflows☆50Updated last year
- Python tools for automating routine tasks encountered when running quantum chemistry computations.☆53Updated last month
- Generally Applicable Atomic-Charge Dependent London Dispersion Correction☆21Updated last week
- Gromacs Topology Files for common Ionic Liquids☆22Updated last year
- ☆33Updated last year