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38.2.6 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. No account is taken of symmetry; every site in a symmetry-equivalent set must be specified explicitly. The radius of the site may also be specified (default 1.0).

DELETE,name

Delete all atoms with the name given from consideration as a multipole site. Note that original atoms from the integral program have names $1,2,3,\ldots$ as printed in integral output. DELETE,ALL deletes all atoms and gives the multipoles with respect to the origin only.


molpro@molpro.net 2017-12-11