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##

3.6 Data

Data are defined as a sequence of numbers, expressions, or strings, separated by commas or
blanks. Generally, the order of data is essential. Empty fields are interpreted
as zeros. Strings and variables must begin with a character [A-Z]. If
or follows blank and directly precedes a number or variable it is interpreted as sign and not a binary
operator. If there are no blanks before and after such operators, or blanks follow
them, they are interpreted as binary operators.
Examples:

`3 - 4 4` |
yields [-1,4] |

`3-4 4` |
yields [-1,4] |

`3 -4 4` |
yields [3,-4,4] |

`3,-4 4` |
yields [3,-4,4] |

`3, -4, 4` |
yields [3,-4,4] |

Expressions (including numbers) may contain variables.

Examples for the use of data: geometry and basis input,
`LATTICE`, `OCC`, `CLOSED`, `CORE`, `WF` directives.

In some cases several lines of data are needed for a certain command or directive; in such
cases the data must follow directly the corresponding commanddirective, and must be
enclosed in square brackets:

`COMMAND,options`

Normally, the input format of data is `MOLPRO` style, i.e., numbers
are separated by commas, and variables as well as expressions can be used.

If data are included using external files,
the input format of *data* is free format: no commas are needed,
but no variables and expressions can be used.

** Next:** 3.7 Expressions
** Up:** 3 DEFINITION OF MOLPRO
** Previous:** 3.5 Options
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molpro@molpro.net 2018-06-21