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3.9.1 Setting variables

Data and results can be stored in MOLPRO variables. Variables can be of type string, floating, or logical and may be used anywhere in the input.

The syntax for setting variables is

VARNAME1=expression [unit],VARNAME2=expression [unit]

where unit is optional. If a variable is undefined, zero is assumed.

Variables are useful for running the same input with different actual parameters (e.g. geometries or basis function exponents), and to store and manipulate the results. Arrays are variables with an index in parenthesis, e.g., var(1). The number of elements in an array var is #var. The array length can be reset to zero by the CLEAR directive or simply by modifying #var. Variables and variable arrays may be displayed at any place in the output by the SHOW command, and whole tables of variables can be generated using the TABLE command. For more details about variables see section 8.



molpro@molpro.net 2017-12-14