MOLPRO

4 GENERAL PROGRAM STRUCTURE 14
Global options
Options in procedures
Command line options
Options given on directives within a command block
The last option set is then actually used. Thus, options specified on command lines or within
command blocks have preference over procedure options, and procedure options have preference
over global options.
4 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. Information
about commands and parameters can also be obtained using the MOLPRO help facility (see
section 4.13).
4.1 Input structure
A typical MOLPRO input has the following structure:
***,title
memory,4,m
file,1,name.int
file,2,name.wfu
gprint,options
gthresh,options
gdirect[,options]
gexpec,opnames
basis=basisname
geometry={...}
var1=value,var2=value,...
!title (optional)
!memory specification (optional)
!permanent named integral file (optional)
!permanent named wavefunction file (optional)
!global print options (optional)
!global thresholds (optional)
!global direct (optional)
!global definition of one-electron operators (opt
!basis specification. If not present, cc-pVDZ is
!geometry specification
!setting variables for geometry and/or wavefuncti
{command,options
!program or procedure name
directive,data,option !directives for command (optional)
...
} !end of command block
--- !end of input (optional)
If the memory card is given, it should be the first card (after the optional title card). If any file
cards are given, they should follow immediately. The order of basis, geometry, gprint,
gdirect, gthresh, gexpec, and variable definitions is arbitrary. It is possible to call several
programs one after each other. It is also possible to redefine basis set and/or geometry
between the call to programs; the program will recognize automatically if the integrals have to
be recomputed.