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.
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 |
None.
There are two public subroutines in this module that the user may want to access.
Subroutine | Purpose |
---|---|
MOPAC_ENERGY_ANALYSIS | Perform a MOPAC energy analysis. |
MOPAC_ENERGY_ANALYSIS_PRINT | Print various interaction energy terms arising from the energy analysis. |
Argument | Type | Intent | Optional | Purpose |
---|---|---|---|---|
Logical | In | Yes | A print flag. |
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. |
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. |
Stable.