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.
☆56Updated last month
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…☆43Updated 6 months ago
- code for single-ended and double-ended molecular GSM☆61Updated 3 weeks ago
- The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of mole…☆73Updated 3 months ago
- ☆35Updated 3 weeks ago
- Collection of 'compound scripts' for use with the ORCA quantum chemistry software☆83Updated last month
- Thermal and photochemical reaction path optimization and discovery☆68Updated last year
- A Python code to quickly derive ab initio parameterized force fields.☆43Updated last year
- Generally Applicable Atomic-Charge Dependent London Dispersion Correction☆22Updated last week
- a unified interface for molecular harmonic vibrational frequency calculations☆31Updated 3 weeks ago
- This small repository provides functionality for calculating the charge transfer integrals between two molecules.☆31Updated 2 years ago
- Automated Generation of Machine Learning Models of Molecular Potential Energy Surfaces☆74Updated last month
- Molecular structure optimizer☆124Updated 2 years ago
- A python utility to convert between XYZ and Z-matrix geometries.☆41Updated 3 years ago
- A PyMOL plugin for visualizing vibrations in molecules and solids☆42Updated 10 months ago
- python scripts useful to users of computational chemistry software☆43Updated 3 years ago
- Efficient And Fully Differentiable Extended Tight-Binding☆100Updated last week
- This library tackles the construction and efficient execution of computational chemistry workflows☆49Updated last year
- Light-weight tight-binding framework☆156Updated 2 weeks ago
- Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.☆116Updated last month
- Program for revealing non-covalent interactions☆34Updated 2 years ago
- Python tools for automating routine tasks encountered when running quantum chemistry computations.☆52Updated last week
- PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+☆42Updated last year
- A Python software package for saddle point optimization and minimization of atomic systems.☆111Updated 10 months ago
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆73Updated last week
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆65Updated last year
- Python Library for Automating Molecular Simulations☆83Updated this week
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆53Updated 3 months ago
- ☆60Updated last month
- TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis☆34Updated last month
- Quick Reaction Coordinate using Python☆39Updated last year