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6 GENERAL PROGRAM STRUCTURE

This chapter gives an overview of the most important features of MOLPRO. For the new user, it is essential to understand the strategies and conventions described in this section, in particular the meaning of files and records, and the use of symmetry. This chapter will focus on general aspects; detailed information about each command will be given in later chapters.

Subsections

6.1 Running MOLPRO
6.2 Input format
6.3 Input structure
6.4 Expressions
6.5 Intrinsic functions
6.6 Files
6.7 Records
6.8 Restart
6.9 Data set manipulation
6.10 Memory allocation
6.11 Variables
6.12 Multiple passes through the input
6.13 Symmetry
6.14 Defining the wavefunction
6.15 Defining orbital subspaces
6.16 Selecting orbitals and density matrices (ORBITAL, DENSITY)
6.17 Summary of keywords known to the controlling program
6.18 Default procedures

P.J. Knowles and H.-J. Werner
molpro@tc.bham.ac.uk
Jan 15, 2002