TheMatt's tags

annealing atomic base basis bonds calculations caspt2 chemistry coinage complex compute computing dimer dk6 dna douglas-kroll ecp effects electronic even femtochemistry fitting fluorescence forms four-component functional g3 halogen hydrogen hydrogenic hydrogen-like intermolecular methods molecules nist numbers optimization pes plane-wave potential potentials proton pseudopotentials quantum recp relativisitic set simple simplex simplex-annealing simulated solvent spin-orbit stoll structure tempered transfer two-component ultrasoft water

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