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4.1 Input structure

A typical MOLPRO input has the following structure:

***,title                    !title (optional)
memory,4,m                   !memory specification (optional)
file,1,              !permanent named integral file (optional)
file,2,name.wfu              !permanent named wavefunction file (optional)

gprint,options               !global print options (optional)
gthresh,options              !global thresholds (optional)
gdirect[,options]            !global direct (optional)
gexpec,opnames               !global definition of one-electron operators (optional)

basis=basisname              !basis specification. If not present, cc-pVDZ is used
geometry={...}               !geometry specification

var1=value,var2=value,...    !setting variables for geometry and/or wavefunction definitions

{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. 2017-12-14