Quantum Chemistry’s Modular Movement

Modern chemists who want to use computers to predict molecular structures or probe the dynamics of chemical reactions have a wealth of quantum chemistry software packages from which to choose.

That’s great for the scientists using the software. But for academic researchers who develop quantum chemistry software packages, it can mean months of code-writing drudgery.

Just as cars have fundamental components like transmissions and brakes, computational programs have core functionalities such as the ability to . . .