MOLPRO

4 GENERAL PROGRAM STRUCTURE 22
Program control:
*** indicates start of a new calculation
MEMORY
allocates dynamic memory
PUNCH
opens a punch file
FILE
connects units to permanent files
RESTART
recovers file information
INCLUDE
includes other input files
BASIS
can be used to define default basis sets
GEOMETRY
can be used to specify the geometry
ZMAT
can be used to define the Z-matrix
PARALLEL
can be used to control parallelization
STATUS
checks status of program steps
PRINT,GPRINT controls global print levels
THRESH,GTHRESH controls global thresholds
DIRECT,GDIRECT flags direct computation of integrals and for setting direct options
EXPEC,GEXPEC controls computation of expectation values
TEXT
prints text
EXIT
stops execution
DO
controls do loops
ENDDO
end of do loops
IF
controls conditional actions
ELSEIF
controls conditional actions
ENDIF
end of IF block
GOTO
used to skip part of input and for loops over input
LABEL
no action
DATA
data set management
DELETE, ERASE data set deletion
MATROP
performs matrix operations
GRID
Define grid
CUBE
Dump data to grid
CARTESIAN Use cartesian basis functions
SPHERICAL Use spherical harmonic basis functions
USER
calls user-supplied subroutine
--- last line of input
Variables:
SET
sets variables (obsolete)
SETI
sets variables or numbers to their inverse (obsolete)
SETA
sets variable arrays (obsolete)
CLEAR
clears variables