MOLPRO

3 DEFINITION OF MOLPRO INPUT LANGUAGE 12
COS(expr)
TAN(expr)
ASIN(expr)
ACOS(expr)
ATAN(expr)
COSH(expr)
SINH(expr)
TANH(expr)
MOD(expr1 , expr2 )
Cosine
Tangent
Arcsine
Arccosine
Arctangent
Hyperbolic cosine
Hyperbolic sine
Hyperbolic tangent
Remainder: expr1-INT(expr1/expr2)*expr2
Note: all trigonometric functions use or produce angles in degrees.
3.9 Variables
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.
3.9.2 String variables
Special care is necessary when using strings. In order to avoid unexpected results, either a $ has
to be prefixed whenever a string variable is set, or the string has to be given in quotes. Possible
forms are
$name=string
name=’string’
name=string variable
$name=string variable
Examples:
string1=’This is a string’
string2=string1
!define a string variable. Text in quotes is not
! converted to upper case.
!assign string variable string1 to a new variable