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$QMEFP group (relevant for RUNTYP=QMEFPEA)
This run type prints a detailed breakdown of QM/EFP1
and EFP1/EFP1 interaction energies, for combined quantum
mechanics/effective fragment potential (QM/EFP) systems.
The run first performs a gas phase QM calculation, and then
in a second stage, includes the explicit EFP1 solvent
molecules. Some methods (any SCFTYP or ground state DFT)
permit a a fully self-consistent interaction of the QM and
EFP particles. Otherwise, any QM calculation that supports
EFP runs and also generates the QM density matrix may be
used to obtain the "method 2" interaction energy. Certain
non-variational runs must therefore select as .TRUE. the
appropriate QM density matrix evaluation: see MPPRP in
$MP2, TDPRP in $TDDFT, CCPRP in $CCINP, or CCPRPE in $EOM.
Note that calculations for which the QM density is not
available cannot be analyzed here, although "method 1"
energies can be obtained (by RUNTYP=ENERGY) for other
cases, such as the triples corrected CC methods.
Very often, this entire input group is omitted, as the
inputs are related to restarts. One very good reason for
doing two steps is in case the EFP solvation changes the
order of the excited states, so that two different IROOT
values must be given to specify the target state.
STEP1 is a flag requesting the gas phase step be run,
but note that the EFP particles must be present
in the input file's $EFRAG.
STEP2 is a flag requesting the QM+EFP step be run.
the default for both is .TRUE. so that the full
results are obtained in a single run.
In case STEP1 is .FALSE., three restart data (which may be
found in the PUNCH output file) must be given for the
second step:
STOTAL total QM energy, without EFP molecules
EMULT expectation value of the QM/EFP electrostatics
for the isolated solute.
EREM expectation value of the QM/EFP remainder term,
which is largely exchange repulsion, for the
isolated solute.
Those QM methods which are not based on fully self-
consistent solutions of the QM/EFP interaction Hamiltonian
(namely TDDFT, CIS, MP2, CCSD, EOM-CCSD) provide results
which include the EFP's perturbation by the correlated
density, and/or a particular excited state's density. This
approach is termed "Method 2" in the following references:
1. P.Arora, L.V.Slipchenko, S.P.Webb, A.DeFusco, M.S.Gordon
J.Phys.Chem.A 114, 6742-6750(2010)
2. A.DeFusco, J.Ivanic, M.W.Schmidt, M.S.Gordon
J.Phys.Chem.A 115, 4574-4582(2011)
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generated on 7/7/2017