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.

molpro@molpro.net 2019-01-15