TBruhn74 / SpecDisLinks
SpecDis is a handy tool to process the results of quantum-chemical ECD/UV, ORD, or VCD/IR calculations. It supports diverse software packages like ORCA, Gaussian03, Gaussian09, Turbomole (escf, ricc2), NWChem, ADF, DALTON, or Grimme´s sTDA software (simplified TDDFT).
☆10Updated 7 years ago
Alternatives and similar repositories for SpecDis
Users that are interested in SpecDis are comparing it to the libraries listed below
Sorting:
- a unified interface for molecular harmonic vibrational frequency calculations☆31Updated 11 months ago
- A Python script for rendering cube files generated by Psi4☆17Updated 3 months ago
- Extended conductor-like polarizable continuum solvation model☆20Updated 4 months ago
- A wrapper to run xtb inside Gaussian.☆22Updated 4 years ago
- This package is an open-source (GPLv3) interface between QM and MM software so that QM/MM calculations can be performed with polarizable …☆15Updated 10 months ago
- Non-covalent index plots in molecular systems.☆20Updated 7 years ago
- Program for revealing non-covalent interactions☆34Updated 2 years ago
- ☆20Updated last month
- A PyMOL plugin for visualizing vibrations in molecules and solids☆42Updated 9 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.☆53Updated last year
- Fast continuum solvation based on domain decomposition☆23Updated 3 weeks ago
- ☆14Updated 10 months ago
- Scripts for using pymol together with quantum chemistry programs☆18Updated last year
- This library tackles the construction and efficient execution of computational chemistry workflows☆48Updated last year
- Create of Local Copy of the famous EMSL Basis Set Exhange. No more lag and a API for scripting.☆16Updated 7 years ago
- PyTorch Autodiff DFT-D3 Implementation.☆19Updated last week
- ☆60Updated this week
- This small repository provides functionality for calculating the charge transfer integrals between two molecules.☆31Updated 2 years ago
- Quick Reaction Coordinate using Python☆39Updated last year
- std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…☆43Updated 4 months ago
- A python utility to convert between XYZ and Z-matrix geometries.☆41Updated 2 years ago
- A standalone library of the GFN-FF method. Extracted in large parts from the xtb program.☆14Updated 5 months ago
- QM/MM interfacing in Python☆10Updated 6 years ago
- AutoTST: A framework to perform automated transition state theory calculations☆40Updated 11 months ago
- ☆26Updated last month
- Computational Chemistry Input Generator☆48Updated 8 months ago
- Development versions of the g-xTB method. Final implementation will not happen here but in tblite (https://github.com/tblite/tblite).☆72Updated 3 weeks ago
- code for single-ended and double-ended molecular GSM☆58Updated last month
- Let's benchmark quantum chemistry packages!☆21Updated 4 years ago
- Python version of the modified Seminario method code☆16Updated 4 years ago