Data may be stored in variables. A variable can be of type string, real or logical, depending on the type of the expression in its definition. Any sequence of characters which is not recognized as expression or variable is treated as string. In this section, we will discuss only real and logical variables. String variables will be discussed in more detail in section 8.3. Variables can be used anywhere in the input, but they can be set only outside the input blocks for specific programs. For example, if a variable is used within the input block for HF, it must have been set before the HF{...} input block.

MOLPRO automatically stores various results and data in system variables (see section 8.8.1), which can be used for further processing. A new feature of MOLPRO2002 is that most system variables are write protected and cannot be overwritten by the user. The input is automatically checked before the job starts, and should a system variable be set in the input the job will stop immediately with an error message. Only in some exceptions (see section 8.4), system variables can be modified using the SET command (but not with the simple NAME=value syntax). Note that due to the changed usage and syntax of the SET command, compatibility with MOLPRO92 input syntax is no longer maintained.

molpro@molpro.net 2020-04-18