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$LMOEDA group (relevant if RUNTYP=EDA)
This group governs the Localized Molecular Orbital
Energy Decomposition Analysis, which is capable of more
sophisticated treatment of "monomers" than the Morokuma or
RVS schemes (see $MOROKM). For example, the wavefunctions
of the monomers may be RHF, ROHF, or UHF, the DFT
counterparts of each of these, the MP2 counterparts of each
of these, or CCSD and CCSD(T) for RHF and ROHF references.
Furthermore, division of the system into "monomers" can
involve splitting chemical bond pairs, as the MMULT example
below shows.
If one or more monomers are open shell, to be treated
by ROHF, use SCFTYP=ROHF in $CONTRL. Whenever a monomer
has an even number of electrons, so that its MMULT=1 below,
SCFTYP=ROHF (or UHF) automatically reduces to RHF on that
monomer. Note that open shell monomers sometimes have more
than one possible electron occupancy (for example, oxygen
atom can fill 3 p orbitals by 4 electrons in various ways),
in which case the energy decomposition isn't unique.
CMOEDA = a flag with default .TRUE. to request canonical
molecular orbital energy decomposition analysis
(CMOEDA), which gives identical intermolecular
interaction energy terms as LMOEDA, but different
intramolecular electron-electron exchange and
electron-electron repulsion energies. The
print out is slightly different from LMOEDA.
The 2009 paper describes a general molecular
orbital (i.e. Hartree-Fock) based EDA method
for intermolecular interaction analysis that
is independent of the choice of CMO or any types
of LMO.
MATOM = an array giving the number of atoms in each
monomer. Up to ten monomers may be defined.
Your input in $DATA must have all the atoms
in the first monomer defined before the atoms
in the second monomer, before the third
monomer etc. The sum of the MATOM array must
be equal to the total number in the supermolecule.
MCHARG = an array giving the charge of each monomer.
Up to ten monomers may be defined. The sum of
the charges in the monomers must be equal to
the total charge of the supermolecule.
MMULT = an array giving the multiplicity of each
monomer. Up to ten monomers may be defined.
A positive integer means alpha spin, a negative
integer means beta spin. For example, if an
ethane molecule is separated into two neutral
CH3 groups, MMULT(1)=2,-2 or MMULT(1)=-2,2.
SUPBAS = a flag to request Boys and Bernardi style
counterpoise method for correcting basis set
superposition errors. (default is .TRUE.).
Usually it works well with Hartree-Fock and
MP2 and coupled cluster methods, but less well
with DFT methods due to SCF divergent problems.
The paper describing this method is
P.Su, H.Li J.Chem.Phys. 131, 014102/1-15(2009)
Notes:
1. scalar relativistic effects can be handled by ECP or
MCP, but at present, all electron treatment by RELWFN is
not enabled.
2. the initial guess should be HCORE, as there is no option
at present to read monomer orbitals.
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generated on 7/7/2017