The underlying philosophy of TONTO

Solving problems by modelling in computational chemistry is rapidly becoming mainly an organizational one, of joining the appropriate and different methodology together in flexible ways. We recognise this and it underlies the whole structure of TONTO.

It is also our view that the great advances in computer software that have been made over the last decades are due mainly to the free exchange of ideas and information, including the availability of good free software.

Theoretical chemists, and quantum chemists in particular, are noted for their strong ethic of standardizing the quality of theoretical calculations for predicting experimental quantities. Sadly, it seems the ethic to standardize and share the code required for computational chemistry is fast vanishing. A number of reasons can be posited for this, some of which are discussed below. Whatever the reason, it is clear that the lack of cooperation between researchers in computational chemistry has had, and will continue to have a deleterious effect on the important role that computation should be taking in chemistry.

The immediate effect of this is felt by students with fresh ideas, but who spend endless hours doing what many other have done before them. This is enough to put many people off new methods development---which is at the heart of computational chemistry.

Cooperation: naiveté or just good sense?

Some will argue that the idea of cooperation with software in science is naive.

Let's rebutt common reasons against sharing code in a standard format: