brettbode / wxmacmolpltLinks
wxMacMolPlt is a graphical user interface principally for the GAMESS program
☆31Updated last year
Alternatives and similar repositories for wxmacmolplt
Users that are interested in wxmacmolplt are comparing it to the libraries listed below
Sorting:
- The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of mole…☆73Updated 4 months ago
- Library first implementation of the D3 dispersion correction☆71Updated last month
- std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…☆44Updated 7 months ago
- Collection of 'compound scripts' for use with the ORCA quantum chemistry software☆85Updated 3 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.☆57Updated 2 months ago
- code for single-ended and double-ended molecular GSM☆63Updated 2 months ago
- helPME: an efficient library for particle mesh Ewald☆29Updated 3 years ago
- Geometry optimization code that includes the TRIC coordinate system☆186Updated 3 weeks ago
- This library tackles the construction and efficient execution of computational chemistry workflows☆49Updated last year
- Many-body dispersion library☆56Updated last year
- a unified interface for molecular harmonic vibrational frequency calculations☆31Updated 2 months ago
- Molecular structure optimizer☆125Updated 2 years ago
- Public repository for symmetry-adapted Gaussian Process Regression (SA-GPR)☆20Updated 8 months ago
- ☆61Updated 2 months ago
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆55Updated this week
- Software Suite for Advanced General Ensemble Simulations☆90Updated 2 years ago
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆86Updated last week
- Calculate the dispersion energy and related quantities in gas-phase systems using the exchange-hole dipole moment (XDM) model.☆21Updated 4 months ago
- A wrapper to run xtb inside Gaussian.☆23Updated 5 years ago
- SpecDis is a handy tool to process the results of quantum-chemical ECD/UV, ORD, or VCD/IR calculations. It supports diverse software pack…☆10Updated 7 years ago
- An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimizat…☆34Updated last week
- Gauge-including magnetically induced currents.☆30Updated last year
- A package for atom-typing as well as applying and disseminating forcefields☆134Updated last week
- Light-weight tight-binding framework☆160Updated last month
- Psi4Education Labs Public Repository. If you are submitting a new lab, please submit it to the psi4education-instructor repo.☆54Updated 3 years ago
- python scripts useful to users of computational chemistry software☆43Updated 3 years ago
- Parallel implementation of the Effective Fragment Potential Method☆26Updated 2 weeks ago
- Efficient And Fully Differentiable Extended Tight-Binding☆104Updated this week
- This small repository provides functionality for calculating the charge transfer integrals between two molecules.☆32Updated 2 years ago
- Compute Kinetic Isotope Effects using the Bigeleisen-Mayer equation☆22Updated last year