MOPAC_SCF


Function

Mopac_SCF contains subroutines for performing the MOPAC self-consistent field calculation.

Dependencies

Module Variables
DEFINITIONS DP
IO_UNITS OUTPUT


Public Variables

None.

Public Procedures

There is only one public subroutine module in this module that is likely to be needed by the user.

SubroutinePurpose
MOPAC_SCF_PARAMETERS Define some parameters for the MOPAC SCF calculation.


MOPAC_SCF_PARAMETERS

Argument Type Intent Optional Default Value Purpose
ACCURACY Real In Yes 10-8 The accuracy for density matrix convergence.
DAMP_FACTOR Real In Yes 0 The SCF damping factor.
DIIS Logical In Yes .FALSE. The DIIS flag.
EXTRAPOLATION Integer In Yes 15 The SCF cycle frequency at which Fock matrix extrapolation is to be perforMed.
ITERATIONS Integer In Yes 100 The maximum number of SCF iterations.
LEVEL_SHIFT Real In Yes 0 The level shift parameter.
PRINT Logical In Yes 0 The MOPAC_SCF_PARAMETERS print flag.
ZERO_DAMP_FACTOR Real In Yes 0 The damping factor cutoff parameter.




Stability

Stable.



Back to the DYNAMO Home-Page.