6.6 Files

MOLPRO uses three sequential text files, namely the input file, the output file, and the punch file. The punch file is a short form of the output which contains the most important data and results, such as geometries, energies, dipole moments, etc. The punch file can be processed by the separate program READPUN, which selects specific results by keywords and is able to produce ordered tables in user supplied format. Furthermore, there are up to 9 binary MOLPRO files available, each one known to the program simply by its number (1 to 9). By default, they are temporary files, usually allocated dynamically by the program, but they can be connected to permanent files with the FILE command. Each file is direct access, and word addressable (word=64 bit usually), but is organised in records of any length. The name, address and length of each record is held in a directory at the start of the file.

File 1 is the main file, holding basis set, geometry, and the one and two electron integrals. By default, file 2 is the dump file and used to store the wavefunction information, i.e. orbitals, CI coefficients, and density matrices. File 3 is an auxiliary file which can be used in addition to file 2 for restart purposes. Often files 1 and 2 (and 3) are declared as permanent files (see FILE) to enable restarts. Storing the wavefunction information on file 2 is useful, since the integral file is overwritten at each new geometry, while the orbitals and CI coefficients of one calculation can be used as a starting guess for the next calculation at a neighbouring geometry. Files 4 to 8 are used as scratch space, e.g., for sorting the integrals, storage of transformed integrals and of the CI vectors. These files should normally not be made permanent.