brettbode / wxmacmolpltLinks
wxMacMolPlt is a graphical user interface principally for the GAMESS program
☆31Updated 2 years ago
Alternatives and similar repositories for wxmacmolplt
Users that are interested in wxmacmolplt are comparing it to the libraries listed below
Sorting:
- Library first implementation of the D3 dispersion correction☆77Updated 5 months ago
- The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of mole…☆76Updated 8 months ago
- Many-body dispersion library☆59Updated 3 months ago
- std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…☆50Updated 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.☆59Updated 6 months ago
- code for single-ended and double-ended molecular GSM☆65Updated this week
- Molecular structure optimizer☆130Updated 3 years ago
- a unified interface for molecular harmonic vibrational frequency calculations☆33Updated 6 months ago
- helPME: an efficient library for particle mesh Ewald☆31Updated 3 years ago
- ASE density-functional tight-binding calculator☆68Updated last year
- Generally Applicable Atomic-Charge Dependent London Dispersion Correction☆21Updated 3 weeks ago
- PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+☆47Updated last year
- Automated Generation of Machine Learning Models of Molecular Potential Energy Surfaces☆74Updated last week
- This small repository provides functionality for calculating the charge transfer integrals between two molecules.☆33Updated 2 years ago
- Collection of 'compound scripts' for use with the ORCA quantum chemistry software☆101Updated 2 months ago
- A library that enables code interoperability via the MolSSI Driver Interface.☆35Updated this week
- This library tackles the construction and efficient execution of computational chemistry workflows☆52Updated 2 years ago
- Python library for reading, writing, and converting computational chemistry file formats and generating input files.☆158Updated last week
- A Python script for rendering cube files generated by Psi4☆19Updated 10 months ago
- Parallel implementation of the Effective Fragment Potential Method☆26Updated 4 months ago
- A Schema for Quantum Chemistry☆103Updated 3 years ago
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆72Updated this week
- ☆61Updated 6 months ago
- Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.☆127Updated 2 weeks ago
- A Quantum Chemistry program written in Python 3 supporting RHF, UHF, TDHF, CIS, MP2, DFT, CCSD and CCSD(T) methods.☆69Updated 4 years ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆56Updated last week
- The CPMD code is a parallelized plane wave / pseudopotential implementation of Density Functional Theory, particularly designed for ab-in…☆50Updated 3 years ago
- ☆36Updated 2 months ago
- A Computational Chemistry DataBase☆45Updated 4 years ago
- An API for the Polarizable Continuum Model☆36Updated 2 years ago