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6.3 Input structure

A typical MOLPRO input has the following structure:

***,title                    !title (optional) 
memory,4,m                   !memory specification (optional)
file,1,name.int              !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
basis=basisname              !basis specification. If not present, cc-pVDZ is used
var1=value,var2=value,...    !setting variables for geometry and/or wavefunction definitions
geometry={...}               !geometry specification
program                      !program or procedure name
---                          !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.



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