CUBES: a library and a program suite for manipulating orbitals and densities

Abstract

CUBES is a toolkit for manipulating 'cube' files storing quantum-chemical volumetric data such as molecular orbitals or electron densities. Written in modern Fortran, CUBES is both a library and a program suite providing a 'cube' data type, procedures for operating on it and ready-to-use commands for basic operations including read/write, add/subtract, multiply and integrate.