MOLPRO

8 VARIABLES 45
LENBUF length of integral buffer (file 1)
NTR
LTR
NCACHE
IASYN
MXMBLK
MXMBLN
NCPUS
MINBR1
length of integral records (must be multiple of 3·ltrack)
disk sector length assumed in CI (default 1 is reasonable)
machine cache size in bytes
if nonzero, use asynchronous I/O on CONVEX
column/row block size for mxma
link block size for mxma
maximum number of cpus to be used in multitasking
min number of floating point ops per processor
MXDMP highest file number to be treated as dump file with full functionality (1 ≤ .
MXDMP≤ .3).
The MXDMP option is for experts only! This prevents basis and geometry information from
being written to dump files with higher file number than the given value, and can sometimes be
useful for counterpoise corrected geometry optimizations. Note that some functionality is lost
by giving this option, and errors will result unless all input is correct!
8 VARIABLES
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input syntax is no longer maintained.
8.1 Setting variables
A variable can be defined using
variable1=value1, variable2=value2, . . .
A variable definition is recognized by the equals sign in the first field of the input card. For
example,
THRESH,ENERGY=1.d-8,GRADIENT=1.d-5
does not define variables; here ENERGY and GRADIENT are options for the THRESH directive.
Variables can have different types: