Accurate molecular energies by extrapolation of atomic energies using an analytic quantum mechanical model
نویسندگان
چکیده
منابع مشابه
Computation of Hydration Free Energies Using the Multiple Environment Single System Quantum Mechanical/Molecular Mechanical Method.
A recently developed MESS-E-QM/MM method (multiple-environment single-system quantum mechanical molecular/mechanical calculations with a Roothaan-step extrapolation) is applied to the computation of hydration free energies for the blind SAMPL4 test set and for 12 small molecules. First, free energy simulations are performed with a classical molecular mechanics force field using fixed-geometry s...
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ژورنال
عنوان ژورنال: Physical Review B
سال: 2005
ISSN: 1098-0121,1550-235X
DOI: 10.1103/physrevb.71.193104