Mopac_SCF contains subroutines for performing the MOPAC self-consistent field calculation.
Module | Variables |
---|---|
DEFINITIONS | DP |
IO_UNITS | OUTPUT |
None.
There is only one public subroutine module in this module that is likely to be needed by the user.
Subroutine | Purpose |
---|---|
MOPAC_SCF_PARAMETERS | Define some parameters for the MOPAC SCF calculation. |
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. |
Logical | In | Yes | 0 | The MOPAC_SCF_PARAMETERS print flag. | |
ZERO_DAMP_FACTOR | Real | In | Yes | 0 | The damping factor cutoff parameter. |
Stable.