A perspective on the future of quantum chemical software: the example of the ORCA program package

Abstract

The field of computational chemistry has made an impressive impact on contemporary chemical research. In order to carry out computational studies on actual systems, sophisticated software is required in form of large-scale quantum chemical program packages. Given the enormous diversity and complexity of the methods that need to be implementation in such packages, it is evident that these software pieces are very large (millions of code lines) and extremely complex. Most of the packages in widespread use by the computational chemistry community have had a development history of decades. Given the rapid progress in the hardware and a lack of resources (time, workforce, money), it is not possible to keep redesigning these program packages from scratch in order to keep up with the ever more quickly shifting hardware landscape. In this perspective, some aspects of the multitude of challenges that the developer community faces are discussed. While the task at hand – to ensure that quantum chemical program packages can keep evolving and make best use of the available hardware – is daunting, there are also new evolving opportunities. The problems and potential cures are discussed with the example of the ORCA package that has been developed in our research group.