MOLPRO

34 PROPERTIES AND EXPECTATION VALUES 259
are stored in the MOLPRO variable ATCHARGE. The i’th element in ATCHARGE corresponds
to the i’th row of the Z-matrix input.
Options may appear in any order, except DENSITY, which must be first if given.
The present version does not allow generally contracted AO basis sets.
34.2.1 Calling the DMA program (DMA)
DMA;
This command initializes the DMA program.
34.2.2 Specifying the density matrix (DENSITY)
DENSITY,record.file [,specifications]
The density matrix to be analysed is that found in record record on file file. If omitted, record.file
defaults to current orbital record. If specified, DENSITY must appear first in the input. Density
matrices for specific states can be selected using specifications, as explained in section 4.11.
34.2.3 Linear molecules (LINEAR, GENERAL)
GENERAL;
(default) invokes the normal program, which copes with any geometry.
LINEAR
invokes a faster program which can be used when all the atoms are arranged parallel to the z-axis
and only the m = 0 components of the multipoles are required.
34.2.4 Maximum rank of multipoles (LIMIT)
LIMIT,name,lmax;
lmax is the highest rank of multipole that is to be calculated by the program. Default (and
maximum) is 10 for the general program and 20 for the linear one. If name is specified, the limit
applies only to multipole site name.
34.2.5 Omitting nuclear contributions (NONUCLEAR)
NONUCLEAR
The nuclear contributions to properties are not to be evaluated.
34.2.6 Specification of multipole sites (ADD, DELETE)
ADD,name,x,y,z,lmax,radius;
Add a new site at (x, y, z) with the name specified. The multipole rank is limited to lmax
if a value is specified, otherwise the value of lmax specified by the LIMIT directive is used.