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Subsections

Output


PRTSUB

Print subsystem atom lists.


PRTVEC

Print final eigenvectors. All eigenvectors and eigenvalues will be printed by default. If the input file contains PRTVEC parameter block, only some eigenvectors will be printed:

PRTVEC

  1-458 all

  558-960 -15.0 -10.0

  45-460 ef 10.0

END_PRTVEC
The first line indicates that only the eigenvectors for atoms 1-458 need to be printed. These are all eigenvectors when a standard calculation is performed. For a D&C calculations, these are the eigenstates for subsystems that contain atoms 1-458. The second line indicates that the eigenstates for atoms 558 through 960 will be printed if the associated eigenvalues are between 15.0 and -10.0 eV. The third line indicates that the eigenvectors of atoms 45-460 will be printed if the associated eigenvalues are within 10 eV of the Fermi energy.


DOS

Perform a density of state analysis. By default, a DOS analysis will be performed on all eigenvalues for all atoms, with interval of 0.5 eV. Intervals and extend of the DOS analysis can be set by the DOS parameter block:

DOS

  1-435 0.2

  1015-4452 0.3

END_DOS
Here the DOS will be printed for all subsystems that contain atoms 1-435 with interval of 0.2 eV and for all subsystems that contain atoms 1015 through 4452 with interval of 0.3 eV. Note that for a standard calculation the DOS will always extend over all atoms.


DIPOLE

Calculate and print the magnitude of the molecular dipole moment using all three charge methods.


IP

Calculate and print the ionization potential of the system.


HOMOLUMO

Calculate HOME-LUMO gap. For a D&C run, the HOME-LUMO gap of all subsystems will be printed. For a STANDARD run, the HOME-LUMO gap for the entire system is calculated and printed.


PRTCOORDS

Print atomic coordinates.


PRTPAR

Print the semi-empirical Hamiltonian parameters for all atom types that are found input file.


SCREEN (-screen)

During the DivCon calculation, if the SCREEN keyword is used, vital information about the job will be sent to the screen. If this keyword is not included, DivCon will run silently and only return access to the user once the job is complete.


PRTDPSTAT

When the SCREEN keyword is included, the user has the option to provide even more information to the screen so that the user may be better able to monitor the execution of the DivCon job. This keyword will have DivCon print to the screen statistics of some large DP values where DP is the difference between new density matrix entries and old ones. This information relates directory to the dpmax screen output and it will allow give feedback to the user showing which atoms and residues are showing the greatest variability in electron density during the calculation. Therefore, armed with this information, the user is able to make some predictions as to which parts of the structure are exhibiting the most trouble in reaching convergence.


WRTPDB (-wrtpdb)

For an optimization, this keyword will output the final coordinates in pdb format.


DUMP=int

Write restart file every int cycles.


PDUMP=int

Write density matrix file every int SCF iteration


SNAPGEOM

Write coordinates during energy optimization (divcon_snapshot.N) at every N-th optimization step. This can be useful when optimizing very large systems.


TRAJECTORY

Dump coordinates to trajectory file (divcon.trj) at restart points.


GEOCALC

The keyword will have DivCon calculate the geometric parameters. Use the following parameter block to activate and control this function.

GEO

  DISTANCE

    1-2

  END_DISTANCE

  ANGLE

    1-2-3

  END_ANGLE

  DIHEDRAL

    1-2-4-3

  END_DIHEDRAL

END_GEO
Note that if an equals sign is included after the atom numbers (i.e. 1-2=2.0) then a set of differences between the calculated values and these numbers are returned.


ERROR

Calculates the difference between accepted and calculated values. An example parameter block is shown below, with each component being explained afterward. Note that this keyword is only usable with standard calculations.

ERROR

  HEAT=FLOAT

  IP=FLOAT

  DIPOLE=FLOAT

    ASSOCIATION=FLOAT

    FILExINTEGER

    FILExINTEGER

  END_ASSOC

  ETOTDIFF=FLOAT

    FILExINTEGER

    FILExINTEGER

  END_ETOTDIFF

END_ERROR
HEAT is the heat of formation in kcal/mol. IP is ionization potential. DIPOLE is the Mulliken dipole. ASSOCIATION is the energy of association, and the lines following it are the files to be used to calculate it. For instance, if the association energy of a methanol-2 water complex was to calculated, and methanol was in divcon001.in and water was in divcon002.in, the values on the two subsequent line would be 1x1 and 2x2. ETOTDIFF is the total energy difference, and its files are designated the same way. Note also that a geometry list can be placed inside the ERROR/END_ERROR delimiters using the format given above.


XML / NOXML

If the XML keyword is entered, an XML version of the DivCon results will be produced. If the XML file is not desired, the user may turn off the XML generation by using the NOXML keyword instead.

Gradient


GRADIENT

Output final gradient. (Note: The gradient for MC calculations contains only intermolecular terms. No intramolecular terms are involved.)


CENTRAL

Use central difference in gradient calculation.


INTER

Include only intermolecular contributions for gradient calculation (skip intramolecular contributions).

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