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:
- 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
- Library first implementation of the D3 dispersion correction☆67Updated 2 months ago
- Parallel implementation of the Effective Fragment Potential Method☆25Updated 3 years 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
- The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of mole…☆73Updated last month
- Program for revealing non-covalent interactions☆34Updated 2 years ago
- Gauge-including magnetically induced currents.☆28Updated last year
- Calculate the dispersion energy and related quantities in gas-phase systems using the exchange-hole dipole moment (XDM) model.☆21Updated last month
- A python script to plot an energy level diagram from an input file.☆29Updated 4 years ago
- The release-only repository of the subsystem focused quantum chemistry code Serenity☆34Updated 2 months ago
- a unified interface for molecular harmonic vibrational frequency calculations☆31Updated 11 months ago
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆32Updated 8 months ago
- Quick Reaction Coordinate using Python☆39Updated last year
- A visualization program for the display, manipulation, and analysis of isolated molecules and periodic structures☆44Updated 3 weeks ago
- Python tool to manipulate Gaussian cube files☆44Updated 2 years ago
- Many-body dispersion library☆55Updated 9 months ago
- An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimizat…☆33Updated last month
- Flexible storage of chemical topology for molecular simulation☆62Updated this week
- code for single-ended and double-ended molecular GSM☆59Updated 2 months ago
- The Free Energy and Advanced Sampling Simulation Toolkit (FEASST) is a free and open-source software to conduct molecular- and particle-b…☆41Updated last week
- Generally Applicable Atomic-Charge Dependent London Dispersion Correction☆21Updated last week
- A library that enables code interoperability via the MolSSI Driver Interface.☆33Updated 5 months ago
- ☆30Updated last year
- Python library for numerical integration, interpolation, and differentiation on (molecular) grids.☆68Updated this week
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆53Updated last week
- energetic sorting of conformer rotamer ensembles☆10Updated 2 years ago
- AutoTST: A framework to perform automated transition state theory calculations☆40Updated 11 months ago
- The CPMD code is a parallelized plane wave / pseudopotential implementation of Density Functional Theory, particularly designed for ab-in…☆42Updated 2 years ago
- DensToolKit is a suite of programs for analyzing the molecular electron density (ρ) and several fields derived from it. DTK also include…☆16Updated last week
- Solution of Hartree-Fock equations within Pople's STO-3G basis set☆37Updated 6 years ago