13.3.3 MOLPRO92 input

A subset of the MOLPRO92 atom specification commands are retained for compatibility. These may be interspersed with Z-matrix lines, and are of the form

A[group],atom,$x, y, z$

A[group],atom,POL,$r,\theta,\phi$

giving, respectively, cartesian or polar coordinates of the atom to be added. Note that the internal coordinate specifications NPCC, CCPA, TCT, LC, RCP, RCF are no longer available, and Z-matrix input should be used instead.

If any MOLPRO92-style atom specifications appear in the input, the NOORIENT option is enforced, and the handling of symmetry is slightly different. No automatic search for symmetry takes place, and all symmetry required should be specified. Furthermore, only symmetry-unique atoms need be given, the others being generated automatically.