next up previous contents
Next: 8 Directives Controlling Integral Up: GAMESS-UK part3 Previous: 6 File specification: file   Contents

Subsections

7 Directives Controlling Printed Output

7.1 NOPRINT

A single data line containing the keyword NOPRINT in the first data field will act to suppress all intermediate output. Greater selectivity in minimising the quantity of output is achieved by appending any combination of the following parameters to the NOPRINT command:

HISTORY Suppress printing of the history file during optimisation
VECTORS Suppress printing of the eigenvectors.
BASIS Suppress printing of the basis set
ADAPT Suppress adaptation output
DISTANCE Prevent the distance matrix from being printed
HESS Suppress printing of the force constant matrix during optimisation.
ANAL Suppress printing of the wavefunction analysis

7.2 IPRINT

The IPRINT directive may be used to increase the default program output, and consists of a single data line with the character string IPRINT in the first data field. Subsequent data fields may comprise any combination of the following parameters:

S requests printing of the overlap matrix in the a.o. basis
T requests printing of the kinetic energy matrix in the a.o. basis
T+V requests printing of the 1-e hamiltonian matrix in the a.o. basis
X requests printing of the x-dipole moments integrals
Y requests printing of the y-dipole moments integrals
Z requests printing of the z-dipole moments integrals
SCF Full SCF output during optimisation
OPTIMISE Increased diagnostics during optimisation
VECTORS Only print vectors upon completion of optimisation.
MULLIK Increased output from Mulliken analysis
LOWDIN Increased output from Lowdin wavefunction analysis
GUESS Requests printing of trial vectors
FOCK requests printing of the Fock matrix at SCF convergence
ADAPT printing of the symmetry adapted basis functions
DIIS monitoring of the solution of the DIIS equations
SYMM increased symmetry diagnostics
DIST requests printing of the matrix of internuclear distances
DSCF additional printing in the direct-SCF module
INERTIA print moments of inertia etc. at optimised geometry
AOPR additional printing of 1-e property integrals in a.o. basis
MOPR additional printing of 1-e property integrals in m.o. basis

7.3 FORMAT

The FORMAT directive may be used to modify the format for printing eigenvectors and eigenvalues. The directive comprises a single data line read to the variables TEXT, FORM using format (2A)

The default setting corresponds to presenting the data line
          FORMAT LOW


next up previous contents
Next: 8 Directives Controlling Integral Up: GAMESS-UK part3 Previous: 6 File specification: file   Contents