$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) =========================================================== ==========================================================

generated on 7/7/2017