MOPAC_HAMILTONIAN


Function

Mopac_Hamiltonian contains the procedure which is used to define the quantum mechanical atoms in the system.

Dependencies

Module Variables
CONSTANTS AMU_TO_KG, EV_TO_KJ, KBOLTZ, KCAL_TO_KJ, NAVOGADRO, PI, PLANCK
DEFINITIONS DP
ELEMENTS NELEMENTS
STATUS ERROR
ATOMS ATMMAS, ATMNAM, ATMNUM, ATMQMI, NATOMS, NATOMSMM, NATOMSQM
GAUSSIAN_BASIS Most public items in the module.
MM_TERMS ANGLES, ATMCHG, ATMCHG14, ATMEPS, ATMEPS14, ATME14I, ATME14J, BONDS, DIHEDRALS, IMPROPERS, NANGLES, NBONDS, NDIHEDRALS, NIMPROPERS
MOPAC_DATA Most public items in the module.
MOPAC_DENSITY DENSITY_GUESS
MOPAC_PARAMETER Most public items in the module.


Public Variables

None.

Public Procedures

There is a single public subroutine in this module.

SubroutinePurpose
MOPAC_SETUP Define the quantum mechanical atoms in the system.


MOPAC_SETUP

Argument Type Intent Optional Purpose
METHOD Character ( Len = * ) In No The semi-empirical method to use.
CHARGE Integer In Yes The total charge on the quantum mechanical atoms.
MULTIPLICITY Integer In Yes The system's multiplicity.
SELECTION Logical(1:NATOMS) In Yes An atom selection array.
LINK_ATOM_DISTANCES Real(:) In Yes The link-atom distances.
PIATOMS Integer In Yes The path-integral atom definitions.
PITEMPERATURE Real In Yes The temperature for a path-integral simulation.


Error Meaning
Unknown MOPAC Hamiltonian. The METHOD argument is not one of the strings "AM1", "MNDO" or "PM3".
Invalid MULTIPLICITY. The system does not have a multiplicity of 1.
A PI atom is not quantum. All path-integral atoms must be quantum mechanical atoms too.
Data mismatch between equivalent PI atoms in different polymers. There is a mismatch in the masses or the atomic numbers of equivalent atoms in different path-integral polymers.
An atom occurs more than once in the definition of the PI atoms. An atom can only occur once in the definition of the path-integral atoms.
An atom has an invalid atomic number. An atom has an atomic number of less than 1 or more than NELEMENTS.
Parameters unavailable for an element. The semi-empirical method requested has not been parametrized for an element.
Only S and SP elements allowed. D functions are not yet implemented in the program.
There are an odd number of electrons. The multiplicity of the system is not 1.
LINK_ATOM_DISTANCES argument has the wrong size. The number of link atoms to be added to the system is not the same as the size of the LINK_ATOM_DISTANCES array.
LINK_ATOM_DISTANCES argument present but there are no boundary atoms. No link atoms need to be placed in the system and yet the LINK_ATOM_DISTANCES array was specified.




Stability

Stable.



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