Sections Ftyp n

n is an integer. All such sections give general information about fragment type #n, and more specifically about the adf calculation that produced the corresponding fragment file.

jobid

Job identification of the fragment run

title

Title of that calculation

nsym

Number of symmetry representations (subspecies) used

norb

For each representation the size of the Fock matrix (variational degrees of freedom)

bb

Labels of the subspecies

igr

(Partial) code for the point group symmetry

ngr

(Partial) code for the point group symmetry

grouplabel

Schönfliess symbol of the point group symmetry (of the fragment calculation)

nfcn

An array over the representation: for each subspecies the number of primitive STO basis functions that participate in that subspecies

jsyml

An array (1:nsym). Value 1 means that the corresponding subspecies belongs to a 1D irrep. A value larger than 1 means a correspondingly higher dimensionality of the irrep and indicates that that subspecies is the first in that irrep. A value 0, finally, means that it is not the first subspecies in its irrep.

nfrag

Number of fragments used in that fragment calculation

natom

Number of atoms in the fragment

naos

Number of primitive atomic basis functions

nrat 1

Maps the atoms of this fragment (the '1' signals the first fragment of this type) onto the list of all atoms

rotfrg

Rotation matrix to map the fragment coordinates as they are on the fragment file onto their actual orientation in the molecule

nsot

Total number of MO degrees of freedom, summation over all subspecies

nmis

The number of symmetry representations that could not be spanned by the basis set

mis

Indices of the missing symmetry representations