https://github.com/kszenes/mementochem
The Input Generator for Forgetful Chemists 🤓
https://github.com/kszenes/mementochem
quantum-chemistry
Last synced: about 1 month ago
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The Input Generator for Forgetful Chemists 🤓
- Host: GitHub
- URL: https://github.com/kszenes/mementochem
- Owner: kszenes
- License: mit
- Created: 2025-05-01T14:39:11.000Z (5 months ago)
- Default Branch: master
- Last Pushed: 2025-08-03T15:18:46.000Z (2 months ago)
- Last Synced: 2025-08-03T17:26:43.140Z (2 months ago)
- Topics: quantum-chemistry
- Language: CSS
- Homepage: https://www.mementochem.com/
- Size: 3.7 MB
- Stars: 13
- Watchers: 1
- Forks: 2
- Open Issues: 0
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Metadata Files:
- Readme: README.md
- License: LICENSE
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README
## Description
This repository hosts the source for the website www.mementochem.com, which provides an interface for conveniently and **quickly generating input files for common quantum chemistry programs**.
`MementoChem` is not meant to contain an exhaustive set of options but serves more as a template generator for common calculations.
These can subsequently be adapted by the user to their liking.
## Features
`MementoChem` can generate inputs for **single point**, **equilibrium structure** or **transition state optimization** and **harmonic frequency** calculations.
It supports most of the common electronic structure methods such as **single-** (e.g., MP2 and CC) and **multi-reference schemes** (e.g., CASSCF, CASPT2, NEVPT2, MRCC).
It also provides buttons to toggle common options for configuring calculations such as enabling **density-fitting**.
In addition, SCF calculations come with **advanced configuration** options that allow the user to modify the solver (by using e.g., second-order solvers) or tighten the convergence thresholds --- keywords that I always seem to forget.
Finally, `MementoChem` supports common **workflows** such as **generating MP2/CASSCF natural orbitals** or **checking the stability of an unrestricted solution**.
Currently, it supports a subset of the features from the following programs (these are the programs that I am most familiar with)
- Orca
- PySCF
- OpenMolcas
- Psi4
- MRCC
If you encounter any issues or have a feature request, please let me know.
## Alternative Utilities
While I haven't extensively used it myself, the [ccinput](https://github.com/cyllab/ccinput) project seems to provide a neat CLI utility for generating input scripts for quantum chemistry programs.
However, it lacks support for multi-configurational calculations, which is my main focus.
## Acknowledgments
- List of basis sets have been taken from [Basis Set Exchange](https://github.com/MolSSI-BSE/basis_set_exchange)
- List of DFT functionals have been adapted from the [ORCA manual](https://www.faccts.de/docs/orca/6.0/manual/contents/detailed/model.html#choice-of-functional)
- Logo was adapted from ChatGPT with a benzene molecular orbital using VMD with the help of Evangelista's [vmd_cube](https://github.com/fevangelista/vmd_cube) script.