ORCAQuantumChemistry / CompoundScripts
Collection of 'compound scripts' for use with the ORCA quantum chemistry software
☆74Updated last month
Alternatives and similar repositories for CompoundScripts:
Users that are interested in CompoundScripts are comparing it to the libraries listed below
- code for single-ended and double-ended molecular GSM☆56Updated 2 months ago
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆60Updated 7 months ago
- A Python software package for saddle point optimization and minimization of atomic systems.☆94Updated 5 months ago
- Efficient And Fully Differentiable Extended Tight-Binding☆86Updated last week
- Force field for ionic liquids☆63Updated 8 months ago
- Gromacs to Lammps simulation converter☆76Updated last year
- Thermal and photochemical reaction path optimization and discovery☆62Updated 11 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…☆73Updated 2 months ago
- A... M... L...☆47Updated 3 years ago
- Molecular structure optimizer☆117Updated 2 years ago
- python scripts useful to users of computational chemistry software☆41Updated 2 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.☆52Updated last year
- PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+☆41Updated 10 months ago
- ☆34Updated 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…☆41Updated last month
- Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.☆109Updated last week
- VMD plugin for manipulating topology information☆36Updated 3 months ago
- ☆43Updated 2 years ago
- ☆62Updated 3 months ago
- updated constant potential plugin for LAMMPS☆39Updated 2 years ago
- sTDA-xTB Hamiltonian for ground state☆19Updated 2 years ago
- PoreBlazer (v4.0) source code, examples, and geometric properties of porous materials calculated for the subset of 12,000 structures from…☆52Updated last year
- AI-enhanced computational chemistry☆78Updated 2 weeks ago
- A collection of tools for the help with Gaussian 16.☆30Updated 5 years ago
- This software is a general purpose classical simulation package.☆58Updated this week
- Light-weight tight-binding framework☆116Updated last week
- ☆66Updated last year
- Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemis…☆86Updated this week
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆26Updated last year
- Quick Reaction Coordinate using Python☆38Updated 9 months ago