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 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
• List of DFT functionals have been adapted from the ORCA manual
• Logo was adapted from ChatGPT with a benzene molecular orbital using VMD with the help of Evangelista's vmd_cube script.