MOLPRO

8 VARIABLES 49
prints
** This is string a+b which evaluates to 7
This can be used to define simple macros, which can be used at various places in the subsequent
input. For instance,
ECORR=’ENERGY-ESCF’ !define a macro
HF
!do SCF calculation
ESCF=ENERGY
!store SCF energy in variable ESCF
MULTI
!do CASSCF
DEMC=$$ECORR !store CASSCF correlation energy in variable DEMC
MRCI
!do MRCI
DECI=$$ECORR !store MRCI correlation energy in variable DECI
Here is an example of advanced use of macros and string variables:
***,test for parser
text,This fancy input demonstrates how string variables and macros can be used
text
basis=vdz
!define basis set
geometry={O;H,O,r} !define geometry (z-matrix)
text,methods
$method=[rhf,2[casscf,2[mrci]]]
text,active spaces
$spaces=[’[3,1,1]’,3[’[4,2,2]’],3[’[5,2,2]’]]
text,symmetries
$symset=[’1’,2[’[1,2,3]’,’1’,’2’]]
text,weight factors for state averaged casscf
$weights=[’1’,’[1,1,1]’,2[’ ’],’[1,0.5,0.5]’,2[’ ’]]
text,scf occupation
set,scfocc=[3,2[1]]
text,bond distance
r=1.85
hf
do i=1,#method
!loop over methods
mcocc=$$spaces(i) !set active space for this run
set,symmetry=$$symset(i) !set symmetries for this run
set,weight=$$weights(i) !set weights for this run
$method(i)
!now run method
e(i)=’$energy’
!save energies in strings
dipol(i)=’$dmz’ !save dipole moments in strings
enddo
table,method,spaces,symset,weights,e,dipol
title,Results for OH, r=$r, basis=$basis
head,method,spaces,symmetries,weights,energies,’dipole moments’
exit
http://www.molpro.net/info/current/examples/oh_macros.com
8.6 Indexed Variables (Vectors)
Variables may be indexed, but only one-dimensional arrays (vectors) are supported. The index
may itself be a variable. For instance
METHOD(I)=PROGRAM
E(I)=ENERGY