HopkinsLaboratory / MobCal-MPILinks
Parallelization of the commonly used MobCal suite to calculate ion mobilities and collision cross sections
☆13Updated 6 months ago
Alternatives and similar repositories for MobCal-MPI
Users that are interested in MobCal-MPI are comparing it to the libraries listed below
Sorting:
- TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis☆32Updated 2 months ago
- ☆44Updated this week
- MBX is an energy and force calculator for data-driven many-body simulations.☆37Updated 8 months ago
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆51Updated 2 years ago
- Course material for an undergraduate quantum chemistry lab class☆49Updated 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
- Repository for all summer program related programs☆45Updated 2 years 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 2 weeks ago
- An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimizat…☆33Updated last week
- Psi4Education Labs Public Repository. If you are submitting a new lab, please submit it to the psi4education-instructor repo.☆54Updated 3 years ago
- adcc: Seamlessly connect your program to ADC☆35Updated 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…☆42Updated 3 months ago
- a unified interface for molecular harmonic vibrational frequency calculations☆31Updated 9 months ago
- do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals☆82Updated 11 months ago
- A PyMOL plugin for visualizing vibrations in molecules and solids☆42Updated 8 months ago
- Generally Applicable Atomic-Charge Dependent London Dispersion Correction☆19Updated 2 weeks ago
- Many-body dispersion library☆55Updated 8 months ago
- Automated Generation of Machine Learning Models of Molecular Potential Energy Surfaces☆72Updated last week
- PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+☆41Updated last year
- Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.☆49Updated 8 months ago
- ☆58Updated 2 months ago
- The future of Packmol☆34Updated this week
- A python utility to convert between XYZ and Z-matrix geometries.☆41Updated 2 years ago
- Resources for teaching quantum chemistry courses in Bonn☆38Updated 2 weeks ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆52Updated 3 weeks ago
- Tools to interface ChIMES with various external codes.☆22Updated last week
- Library first implementation of the D3 dispersion correction☆66Updated last month
- python scripts useful to users of computational chemistry software☆42Updated 3 years ago
- helPME: an efficient library for particle mesh Ewald☆29Updated 3 years ago
- Yet Another extended Hueckel Molecular Orbital Package☆23Updated 2 months ago