MOPAC_ANALYSIS


Function

Mopac_Analysis contains procedures for the analysis of the energy contributions arising from a MOPAC calculation. The analysis that is performed is similar to the energy-partitioning analysis of the MOPAC program and is based upon the fact that, for semi-empirical NDDO methods such as AM1, MNDO and PM3, the quantum mechanical energy is expressible exactly as a sum of one- and two-body terms once the wavefunction is known.

Dependencies

Module Variables
CONSTANTS ANGSTROMS_TO_BOHRS, AU_TO_EV, EV_TO_KJ, KCAL_TO_KJ
DEFINITIONS DP
IO_UNITS OUTPUT
STATUS ERROR
ATOMS ATMCRD, ATMQMI, NATOMS, NATOMSQM
ENERGY_NON_BONDING Many public items in the module.
MM_TERMS ATMCHG
MOPAC_DATA Many public items in the module.
MOPAC_INTEGRALS SEINTC_INTEGRALAB, SEINTC_INTEGRALB, SEINTC_SETUP
MOPAC_PARAMETERS Many public items in the module.
SYMMETRY BOXL


Public Variables

None.

Public Procedures

There are two public subroutines in this module that the user may want to access.

SubroutinePurpose
MOPAC_ENERGY_ANALYSIS Perform a MOPAC energy analysis.
MOPAC_ENERGY_ANALYSIS_PRINT Print various interaction energy terms arising from the energy analysis.


MOPAC_ENERGY_ANALYSIS

Argument Type Intent Optional Purpose
PRINT Logical In Yes A print flag.




MOPAC_ENERGY_ANALYSIS_PRINT

Argument Type Intent Optional Purpose
SELECTION1 Logical(1:NATOMS) In No The first atom selection.
SELECTION2 Logical(1:NATOMS) In No The second atom selection.
PRINT Logical In Yes A print flag.
EINTERACTION Real Out Yes The interaction energy.
ESELF1 Real Out Yes The self-energy of the first set of atoms.
ESELF2 Real Out Yes The self-energy of the second set of atoms.


Error Meaning
An analysis has not been done. There has been no preceding call to MOPAC_ENERGY_ANALYSIS.
There is a null atom selection. One of the atom selections has elements which are all .FALSE..
An atom appears in both selections. There are overlapping atom selections.




Stability

Stable.



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