Common Format for Quantum Chemistry Interoperability: Q5Cost Format and Library

摘要

A particular data format for interchange, specifically designed for Quantum Chemistry programs, was proposed within a COST activity. The new features of the recent version 1.0 are presented, together with the Q5Cost library that makes it possible to use the data format within a user program. The problem of a general description of the wave function is presented as well as the adopted strategy for including it into the data format. Several utilities have been delivered for the use of the developers and the users of the library, as well as various converters for well known Quantum Chemistry codes.