Controlling printed output
**************************

The amount of printed output is regulated with the keys Print,
NoPrint, EPrint, and Debug. (No)Print and Debug are simple keys;
EPrint is a block-type key.

Many print options pertain to debugging situations and are included
here only for completeness. This section is intended to give a survey
of all possibilities. Some items may be mentioned again in other
sections where the subject of a particular print switch is discussed.


Print / NoPrint
===============

   PRINT Argumentlist
   Print Argumentlist
   NoPrint Argumentlist

"Argumentlist"
   A sequence of names separated by blanks or commas. The keys Print
   and NoPrint may occur any number of times in the input file. The
   names in the argument list may refer to various items. For some of
   them printing is normally on, and you can turn them off with
   NoPrint. For others the default is not printing; use Print to
   override that.

The following is a list of the recognized items that are applicable in
the argument lists, with a short explanation and defaults. Item names
must be used exactly as given in the table - abbreviated or elongated
forms will not be recognized - but they are not case-sensitive.

**Items**

"Atdist"
   Default: No

   Interatomic distance matrix at each new geometry (in an
   optimization)

"Bas"
   Default: Yes

   General control of output related to elementary basis functions
   (bas).

"Character-Table"
   Default: No

   Table of characters for the irreducible representations of the
   point group symmetry.

"Computation"
   Default: Yes

   Reports progress of the computation, with (concise) info about each
   SCF cycle.

"Core"
   Default: No

   Description of the frozen core: frozen core expansion functions
   (corbas) and the expansion coefficients for the frozen orbitals.
   This printing can only be activated if Functions is also *on*,
   otherwise it is ignored.

"CoreOrt"
   Default: No

   The valence basis set contains auxiliary Core Functions. They are
   not degrees of freedom but are used solely to ensure
   orthogonalization of the valence set to the frozen Core Orbitals.
   The orthogonalization coefficients and some related overlap
   matrices are printed.

"CoreTable"
   Default: No

   Internally the charge density and potential of the atomic frozen
   cores are processed as tables with values for a sequence of radial
   distances. A few initial and a few final values from these tables
   are printed, along with the (radial) integral of the core density,
   which should yield the number of core electrons.

"EKin"
   Default: No

   At the end of SCF: Kinetic energy of each occupied MO.

"EPauli"
   Default: Yes

   The repulsive Pauli term in the bonding energy (also called
   exchange repulsion) with its decomposition in density functional
   (lda and nl) and Coulomb terms.

"Fit"
   Default: Yes

   General control of output related to the density fitting.

"Fmat"
   Default: No

   Fock matrix computed at each cycle of the SCF.

"FmatSFO"
   Default: No

   Fock matrix (and overlap matrix) in the basis of symmetrized
   fragment orbitals (SFOs). This option requires the FULLFOCK and
   ALLPOINTS keyword to be present in the input. The matrix is printed
   only at the last SCF cycle. Use 1 iteration in the SCF for the Fock
   matrix at the first SCF cycle.

"Frag"
   Default: No

   General control of output related to build-molecule-from-fragments.

"Functions"
   Default: Yes

   List of employed Slater-type exponential basis functions and fit
   functions.

"Group-Operators"
   Default: No

   3x3 matrices of point group symmetry operators, with the axis and
   angle of rotation.

"Irrep-Matrices"
   Default: No

   Irreducible representation matrices

"Logfile"
   Default: Yes

   At the end of the calculation a copy of the log file is appended to
   standard output.

"low"
   Default: No

   Construction of the LOW basis from the elementary BAS functions and
   from the SFOs: combination coefficients

"lowMO"
   Default: No

   MOs are printed in the LOW (Lowdin) representation, in the RESULTS
   section

"OvlBAS"
   Default: No

   Overlap matrices processed during the construction of the LOW
   basis. Only printed in case OLDORTHON is used in the input.

"Pmat"
   Default: No

   The density matrix (in Lowdin representation) in each cycle of the
   SCF.

"QMpot"
   Default: Yes

   At the end of the SCF, for each atom the electrostatic potential at
   its nucleus (excluding its own contribution of course).

"SCF"
   Default: Yes

   Controls the information about progress of the SCF procedure.
   Applies only if the print switch Computation is on.

"sdiis"
   Default: No

   Expansion coefficients applied by the DIIS procedure during the
   SCF.

"sdiismat"
   Default: No

   Turns on sdiis (see above) *and* prints the *error vector*
   constructed by the DIIS routine (this is the commutator of the Fock
   matrix and the Density matrix). This is used to determine the DIIS
   expansion coefficients and to assess convergence.

"SFO"
   Default: depends on system size

   General control of SFO-related output (if SFO subkey of key EPRINT
   is used). If turned off, (almost) all such output is suppressed. If
   on, such printing is controlled by the eprint subkey SFO. The
   default depends on the system size: if the number of primitive STOs
   < 1000, the default is Yes, else No.

"SFOSiteEnergies"
   Default: No

   The site energy of an SFO is defined as the diagonal Fock matrix
   element of the Fock matrix of the full complex in SFO
   representation.

"Smat"
   Default: No

   Overlap matrix of BAS functions.

"Smearq"
   Default: No

   Smear parameter - if and when applied - used in the determination
   of electronic occupation numbers for the MOs, with details of how
   it works out at every cycle of the SCF. For debugging purposes.

"SpinOrbit"
   Default: No

   Detailed information about how double-group symmetry
   representations are related to the single group representations.

"Tails"
   Default: No

   In each block of integration points (see Blocks) the evaluation of
   (Slater-type) exponential functions (basis, fit) is skipped when
   the function has become negligible for all points in that block due
   to the distance of those points from the atom where the function is
   centered. The relative savings due to this distance screening is
   printed at the first geometry cycle (use debug for printing at all
   cycles).

"TechPar"
   Default: Yes

   Technical parameters such as maximum vector length in vectorized
   numerical integration loops, SCF parameters.

*Arguments for the keys PRINT and NOPRINT.*

For print switches Frag, Fit, Repeat, SCF, SFO, TF, see the key EPRINT
below.


Debug
=====

The key DEBUG is used to generate extensive output that is usually
only relevant for debugging purposes. It operates exactly like the
PRINT key but there is no converse: nodebug is not recognized; it
would be irrelevant anyway because by default all debug print switches
are off.

A list of the possible items for the DEBUG key is given below.

All items of the print list can also be used with the debug key. If
they are not mentioned in table III, the meaning is the same as for
the print key, but the corresponding output may be generated more
often, for instance at every SCF cycle rather than at the last one
only.


Table III. Arguments for the print key DEBUG. All debug switches are by default off.
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

 
| **Item**                                                                                             | **Explanation**                                                                                                                                                                                                                                                                                                                                                                                                                                                              |
 
| Basis                                                                                                | Construction of the orthonormal LOW basis from elementary (BAS) and fragment (FO) basis.                                                                                                                                                                                                                                                                                                                                                                                     |
 
| Core                                                                                                 | Core Orthogonalization procedure                                                                                                                                                                                                                                                                                                                                                                                                                                             |
 
| Ekin                                                                                                 | Kinetic energy matrices. (compare the print switches EKIN)                                                                                                                                                                                                                                                                                                                                                                                                                   |
 
| Fit                                                                                                  | Construction of the symmetry adapted fit functions                                                                                                                                                                                                                                                                                                                                                                                                                           |
 
| Fitint                                                                                               | Construction of integrals used in the Fit procedure.                                                                                                                                                                                                                                                                                                                                                                                                                         |
 
| Gradients                                                                                            | The gradients split out in parts.                                                                                                                                                                                                                                                                                                                                                                                                                                            |
 
| Pmat                                                                                                 | P-matrix (density matrix) during SCF                                                                                                                                                                                                                                                                                                                                                                                                                                         |
 
|                                                                                                      | and in the ETS analysis program in the BAS representation.                                                                                                                                                                                                                                                                                                                                                                                                                   |
 
| Rhofih                                                                                               | Computation of fit coefficients during the SCF.                                                                                                                                                                                                                                                                                                                                                                                                                              |
 
| SCF                                                                                                  | Extensive output during the SCF procedure about many different items.                                                                                                                                                                                                                                                                                                                                                                                                        |
 
|                                                                                                      | See also EPRINT, subkey SCF.                                                                                                                                                                                                                                                                                                                                                                                                                                                 |
 
| SDIIS                                                                                                | All data concerning the DIIS as used during the SCF.                                                                                                                                                                                                                                                                                                                                                                                                                         |
 
| TransitionField                                                                                      | The Transition State procedure to compute and analyze certain terms in the bonding energy.                                                                                                                                                                                                                                                                                                                                                                                   |
 
|                                                                                                      | The distinct components, the involved transition field Fock matrices, etc.                                                                                                                                                                                                                                                                                                                                                                                                   |
 


EPrint
======

The key EPRINT is an extended version of the (no)print key, employed
for print switches that require more specification than just off or
on.

Contrary to what is the case for the keys print and noprint, the key
EPRINT must occur only once in the input file; any subsequent
occurrences are incorrect and ignored or lead to abort.

   EPRINT
     subkey
     subkey
     ...
   end

"subkey"
   A subkey-type structure: it consists of a keyword followed by data,
   so that it functions as a simple (sub)key, *or* it is a keyword
   followed by a data *block* which must then end with the word
   subend.

The subkeys used in the EPRINT data block are called Eprint keys. A
complete list of them is given below. All available EPRINT keys are
discussed in the schemes below. The enclosing records EPRINT and end
are omitted in these schemes.


Table IV. List of EPRINT subkeys.
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

 
| **EPRINT subkeys**                                                                                   | **Subject**                                                                                                                                                                                                                                                                                                                                                                                                                                                                  |
 
| AtomPop                                                                                              | Mulliken population analysis on a per-atom basis                                                                                                                                                                                                                                                                                                                                                                                                                             |
 
| BASPop                                                                                               | Mulliken population analysis on a per-bas-function basis                                                                                                                                                                                                                                                                                                                                                                                                                     |
 
| Eigval                                                                                               | One-electron orbital energies                                                                                                                                                                                                                                                                                                                                                                                                                                                |
 
| Fit                                                                                                  | Fit functions and fit coefficients                                                                                                                                                                                                                                                                                                                                                                                                                                           |
 
| Frag                                                                                                 | Building of the molecule from fragments.                                                                                                                                                                                                                                                                                                                                                                                                                                     |
 
| FragPop                                                                                              | Mulliken population analysis on a per fragment basis                                                                                                                                                                                                                                                                                                                                                                                                                         |
 
| OrbPop                                                                                               | (Mulliken type) population analysis for individual MOs                                                                                                                                                                                                                                                                                                                                                                                                                       |
 
| OrbPopEr                                                                                             | Energy Range (ER) in hartree units for the OrbPop subkey                                                                                                                                                                                                                                                                                                                                                                                                                     |
 
| Repeat                                                                                               | repetition of output in Geometry iterations (SCF, optimization, ...)                                                                                                                                                                                                                                                                                                                                                                                                         |
 
| SCF                                                                                                  | Self Consistent Field procedure                                                                                                                                                                                                                                                                                                                                                                                                                                              |
 
| SFO                                                                                                  | Information related to the Symmetrized Fragment Orbitals and the analysis                                                                                                                                                                                                                                                                                                                                                                                                    |
 
| TF                                                                                                   | Transition Field method.                                                                                                                                                                                                                                                                                                                                                                                                                                                     |
 


Eprint subkeys vs. Print switches
=================================

Several EPRINT subkeys are merely shortcuts for normal (no)print
switches. All such simple subkeys are used in the following way:

   EPRINT
     ESUBKEY argumentlist
   END

"Esubkey"
   One of the following EPRINT subkeys: Fit, Frag, Repeat, SCF, sdiis,
   SFO, TF.

"argumentlist"
   A sequence of names, separated by delimiters. Each of these names
   will be concatenated with the esubkey and the combination will be
   stored as a normal print switch. Example: Frag rot, SFO will be
   concatenated to fragrot and fragsfo and both will be stored as
   print switches. All such combinations can also be specified
   directly with the key PRINT. The example is therefore exactly
   equivalent with the input specification: print FragRot, Fragsfo****

If any of the names starts with the two characters no, the *remainder*
of the name will be concatenated with the EPRINT, but now the result
will be stored and treated as a  noprint switch. Items that are on by
default can in this way be turned off. Example:

   EPRINT
     FRAG noRot Eig
   END

This turns Rot *off* and Eig *on* for the EPRINT subkey Frag.
Equivalent would be:

   NOPRINT FragRot
   Print FragEig

Follows a description of all simple EPrint subkeys:

**Fit**

The subkey fit controls output of how the elementary fit functions are
combined into the symmetric (A1) fit functions. It controls also
printing of the initial (start-up) and the final (SCF) fit
coefficients.

   EPRINT
     FIT list
   END

"list"
   A list of items, separated by blanks or commas. The following items
   are recognized: Charge, Coef, Comb.

"Charge"
   The amount of electronic charge contained in the fit (start-up),
   total and per fragment.

"Coef"
   The fit coefficients that give the expansion of the charge density
   in the elementary fit functions.

"Comb"
   The construction of the totally symmetric (A1) fit function
   combinations from the elementary fit functions.

   By default all options are off.

**Frag**

The subkey frag controls output of how the molecule is built up from
its fragments.

   EPRINT
     FRAG list
   END

"list"
   A list of items, separated by blanks or commas. The following items
   are recognized: Eig, Fit, Rot, SFO.

"Eig"
   The expansion coefficients in elementary functions (bas) of the
   fragment Molecular Orbitals as they are on the fragment file.

"Rot"
   The rotation (and translation) required to map the master fragment
   (i.e. the geometrical data on the fragment file) onto the actual
   fragment which is part of the current molecule. N.B.: if eig and
   rot are both *on*, the rotated fragment orbitals are printed also.

"Fit"
   The fit coefficients that describe the fitted charge density of the
   fragments after the rotation from the *master* fragment on file to
   the actual fragment. These are the molecular fit coefficients that
   are used (by default) to construct the total molecular start-up
   (fitted) charge density and hence the initial Coulomb and XC
   potential derived from it.

"SFO"
   The Symmetry-adapted combinations of Fragment Orbitals that are
   used in the current calculation. This feature ensures that the
   definition of the SFOs is printed. This will happen anyway whenever
   the EPRINT subkey SFO itself is activated. By default all options
   are off. Remark: SFO analysis in a Spin-Orbit relativistic
   calculation is implemented only in the case there is one scalar
   relativistic fragment, which is the whole molecule.

**OrbPop**

Specifies that (Mulliken type) population analysis should be printed
for individual MOs, both on a per-SFO basis and on a per-bas function
basis. The format of the subkey is as follows:

   EPRINT
     ORBPOP TOL=X Nocc Nunocc
        subspecies orbitals
        subspecies orbitals
        ...
     SUBEND
   END

X is the threshold for the SFO coefficient value to include in the
listing for the per-SFO analysis. Nocc is the number of the highest
occupied  and Nunocc is the number of the lowest unoccupied orbitals
to analyze.

"subspecies"
   One of the subspecies of the molecular symmetry group. Can not be
   used in a Spin-Orbit coupled calculation.

"orbitals"
   A list of integers denoting the valence orbitals (in energy
   ordering) in this subspecies that you want to analyze. This
   overrules the Nocc, Nunocc specification for that symmetry
   representation. In an unrestricted calculation two sequences of
   integers must be supplied, separated by a double slash (//).

**OrbPopEr**

Specifies the energy range for the MOs to which the OrbPop key
applies. The default range is from -0.7 below the HOMO to 0.2 Hartree
above the LUMO. Usage:

   EPRINT
     OrbPopER minEn maxEn
   END

where minEn and maxEn are both in Hartree, and have the defaults just
specified. In order to get information on many more orbitals, simply
specify a large negative value for minen and a large positive value to
maxen.

**Repeat**

Control the repetition of output in Geometry iterations: optimization,
computation of frequencies, transition state search.

   EPRINT
     Repeat list
   END

"list"
   contains one or more of the following items: NumInt, SCF.

"NumInt"
   Output from the numerical integration procedure, like parameters,
   numbers of points generated, test data is controlled by the
   *numint* subkey (see below). The *repeat* subkey controls whether
   the output is repeated for all geometries (if the flag is on) or
   only for the first (if the flag is off). Some concise info is
   produced (repeatedly) anyway if the print switch computation is on.

"SCF"
   Controls similarly the SCF output, like population analysis and
   orbital eigenvalues. If the flag is on, these items are printed at
   the last SCF cycle in every geometry, otherwise only at the last
   geometry.

   By default both options are off.

**SCF**

Output during the SCF procedure.

   EPRINT
     SCF list
   END

"list"
   is a list of items, separated by blanks or commas. The following
   items are recognized: Eigval, Eigvec, Err, Fmat, Keeporb, MOPop,
   Occ, Pmat, Pop, Start.

"Eigval"
   Eigenvalues of the one-electron orbitals at the last SCF cycle. In
   a run with multiple SCF runs (Geometry Optimization,..) this
   printing occurs only for the last SCF procedure. See also the
   eigval subkey of EPRINT. (Use the *repeat* subkey of EPRINT to get
   output for the last SCF procedure at each SCF run, use DEBUG
   SCFEIGVAL to get output on all SCF cycles).

"Eigvec"
   MO eigenvector coefficients in the BAS representation. Only printed
   on the last SCF cycle.

"Err"
   SCF error data which are checked for convergence. By default this
   takes effect after cycle 25 of the SCF. If the key is set it takes
   effect at the first cycle. Optionally one may type ErrN,where n is
   an integer (written directly after Err without a blank in between),
   in which case the key takes effect at cycle n.

"Fmat"
   Fock matrix in the low representation.

"Keeporb"
   If the KeepOrbitals option is activated (see the key SCF), output
   is generated whenever this option actually results in a change of
   occupation numbers as regards the energy ordering.

"Occ"
   concise output of SCF occupation numbers on last SCF cycle if no
   eigenvalues are printed (see: Eigval).

"moPop"
   Mulliken populations in terms of the elementary basis functions
   (bas), per MO, for input-specified MOs (see the EPRINT subkey
   *orbpop*)

"Pmat"
   Density matrix

"Pop"
   General control of bas Mulliken populations. This supervises all
   printing (whether populations are printed or not) according to the
   EPRINT subkeys *atompop, fragpop, orbpop* (the latter only as
   regards the bas population analysis at the end of the SCF
   procedure).

"Start"
   Data pertaining to the *first* SCF cycle (of the *first* SCF
   procedure, in case of an optimization; use *repeat* to get this for
   *all* SCFs).

By default Eigval, Keeporb, Occ, and Pop are on, the others off.

**SFO**

Information pertaining to the use of Symmetrized Fragment Orbitals
(for analysis purposes).

   EPRINT
     SFO list
   END

"list"
   A list of items, separated by blanks or commas. The following items
   are recognized: eig, eigcf, orbpop, grosspop, fragpop, ovl.

"Eig"
   The MO coefficients in terms of the SFOs.

"Eigcf"
   idem, but now also containing the coefficients pertaining to the
   CoreFunctions.

"OrbPop"
   population analysis of individual orbitals. The orbitals analyzed
   are set with the EPRINT subkey *orbpop*.

"GrossPop"
   Gross populations of the SFOs, split out in symmetry
   representations. GrossPop is automatically turned on when OrbPop is
   activated.

"FragPop"
   Population analysis on a per-FragmentType basis. This analysis does
   in fact not depend on the SFOs (ie, the result does not depend on
   how the SFOs are defined), but the computation of these populations
   takes place in the SFO-analysis module, which is why it is
   controlled by the SFO print option. FragPop output is given per
   orbital when OrbPop is activated, per symmetry representation when
   GrossPop is activated, and as a sum-over-all-orbitals-in-all-irreps
   otherwise (if FragPop is active).

"Ovl"
   Overlap matrix of the SFO basis, separately for each symmetry
   representation.

   By default orbpop is on, the other options off.

   In a Spin-Orbit calculation the SFO analysis is not yet implemented
   completely.

*Remark*: the options eig and eigcf replace the previous (now
disabled) simple print options eigsfo and eigsfo.

Note that the simple print key SFO controls whether or not the EPRINT
subkey *sfo* is effective at all.

**TransitionField**

Part of the bonding energy is computed and analyzed by the so-called
Transition State procedure [2],  [3]. This has nothing to do with
physical transition states, but is related to the Fock operator
defined by an average charge density, where the average is taken of
the initial (sum-of-orthogonalized-fragments) and the final (SCF)
charge density. There is also an analogous term where the average is
taken of the sum-of-fragments and the sum-of-orthogonalized-fragments.
Various terms, Fock operators and Density Matrices used in this
approach may be printed. To avoid confusion with real Transition
States (saddle points in the molecular Energy surface) the phrase
TransitionField is used here.

   EPRINT
     TF list
   END

"List"
   A list of items, separated by blanks or commas. The following items
   are recognized: Energy, Fmat, DiagFmat, FragPmat, DiagFragPmat,
   F*dPmat, DiagF*dPmat, OrbE.

"Energy"
   Energy terms computed from the TransitionField.

"Fmat"
   TransitionField Fock matrices.

"DiagFmat"
   Idem, but only the diagonal elements.

"FragPmat"
   The molecular P-matrix constructed from the sum-of-fragments.

"DiagFragPmat"
   idem, but only the diagonal elements.

"F*dPmat"
   The TransitionField energy term can be expressed as a Fock operator
   times the difference between two P-matrices (initial and final
   density).

"DiagF*dPmat"
   only diagonal elements

"OrbE"
   Orbital energies in the TransitionField.

By default all options are off.


Other Eprint subkeys
====================

We discuss now the remaining EPRINT sub keys that are not simple
shortcuts for print switches.

   EPRINT
     Eigval noccup {nvirtual}
   END

This specifies the *number* of one-electron orbitals for which in the
SCF procedure energies and occupation numbers are printed whenever
such data is output: the highest noccup occupied orbitals and the
lowest nvirtual empty orbitals. Default values are noccup=10,
nvirtual=10. If only one integer is specified it is taken as the
noccup value and nvirtual is assumed to retain its standard value
(10). Printing can be turned off completely with the EPRINT sub key
SCF, see above.

**Mulliken Population Analysis**

All population subkeys of EPRINT refer to *Mulliken* type populations.

   EPRINT
     ATOMPOP level
   END

Populations accumulated per atom.

level must be none, gross or matrix. none completely suppresses
printing of the populations; gross yields the gross populations;
matrix produces the complete matrix of net and overlap populations.
Default value: matrix.

   EPRINT
     BASPop level
   END

Populations are printed per elementary (bas) basis function. The level
options are none, short, gross, matrix. none, gross and matrix are as
for atompop.

short yields a summary of BAS gross populations accumulated per
angular momentum (*l*) value and per atom.

Default value: gross.

   EPRINT
     FragPop level
   END

Completely similar to the atompop case, but now the populations per
*fragment*. Of course in the case of single-atom fragments this is the
same as atompop and only one of them is printed. Default: matrix.

For all three population keys atompop, fragpop and baspop,
specification of a higher level implies that the lower-level data,
which are in general summaries of the more detailed higher level
options, are also printed.

Printing of any populations at the end of the SCF procedure is
controlled with the EPRINT sub key *SCF* (pop).

**Population Analysis per MO**

A very detailed population analysis tool is available: the populations
*per orbital* (MO). The printed values are independent of the
occupation numbers of the MOs, so they are not populations in a strict
sense. The actual populations are obtained by multiplying the results
with the orbital occupations.

The analysis is given in terms of the SFOs and provides a very useful
characterization of the MOs at the end of the calculation, after any
geometry optimization has finished. This feature is now also available
in a Spin-Orbit coupled relativistic calculation, in the case there is
one scalar relativistic fragment, which is the whole molecule.

The same analysis is optionally (see EPRINT subkey *SCF*, option mopop
also provided in terms of the elementary basis functions (bas).

   EPRINT
     OrbPop {noccup {nvirtual}} {tol=tol}
       subspecies orbitals
       subspecies orbitals
       ...
     subend
   END

"noccup"
   Determines how many of the highest occupied orbitals are analyzed
   in each irrep. Default noccup=10.

"nvirtual"
   Determines in similar fashion how many of the lowest virtual
   orbitals are analyzed in each irrep. Default nvirtual=4.

"tol"
   Tolerance parameter. Output of SFO contributions smaller than this
   tolerance may be suppressed. Default: 1e-2.

"subspecies"
   One of the subspecies of the molecular symmetry group. Can not be
   used (yet) in a Spin-Orbit coupled calculation.

"orbitals"
   A list of integers denoting the valence orbitals (in energy
   ordering) in this subspecies that you want to analyze. This
   overrules the noccup,nvirtual specification for that symmetry
   representation. In an unrestricted calculation two sequences of
   integers must be supplied, separated by a double slash (//).

Any subset of the subspecies can be specified; it is not necessary to
use all of them. No subspecies must occur more than once in the data
block. This can not be used in a Spin-Orbit coupled equation (yet).

A total SFO gross populations analysis (from a summation over the
occupied MOs) and an SFO population analysis per fragment type are
preformed unless *all* MO SFO-populations are suppressed.


Reduction of output
===================

One of the strong points of ADF is the analysis in terms of fragments
and fragment orbitals (SFOs) that the program provides. This aspect
causes a lot of output to be produced, in particular as regards
information that pertains to the SFOs.

Furthermore, during the SCF and, if applicable, geometry
optimizations, quite a bit of output is produced that has relevance
merely to check progress of the computation and to understand the
causes for failure when such might happen.

If you dislike the standard amount of output you may benefit from the
following suggestions:

If you are not interested in info about progress of the computation:

   NOPRINT Computation

If you'd like to suppress only the SCF-related part of the
computational report:

   NOPRINT SCF

If you don't want to see any SFO stuff:

   NOPRINT SFO

To keep the SFO *definitions* (in an early part of output) but
suppress the SFO-mo coefficients and the SFO overlap matrix:

   EPRINT
    SFO noeig, noovl
   END

Note: the SFO-overlap matrix is relevant only when you have the SFO-MO
coefficients: the overlap info is needed then to interpret the bonding
/anti-bonding nature of the various SFO components in an MO.

If you are not interested in the SFO *populations*:

   EPRINT
    SFO noorbpop
   END

[1] L. Versluis, The determination of molecular structures by the HFS
    method, PhD thesis, University of Calgary, 1989

[2] T. Ziegler and A. Rauk, *On the calculation of Bonding Energies by
    the Hartree Fock Slater method. I. The Transition State Method*,
    Theoretica Chimica Acta 46, 1 (1977)

[3] T. Ziegler and A. Rauk, *A theoretical study of the ethylene-metal
    bond in complexes between copper(1+), silver(1+), gold(1+),
    platinum(0) or platinum(2+) and ethylene, based on the Hartree-
    Fock-Slater transition-state method*, Inorganic Chemistry 18, 1558
    (1979)
