Valence and all electron correlation energies of a large set of atoms and molecules with structural motifs from amino acids and peptides at their equilibrium as well as non-equilibrium geometries are calculated at the...Valence and all electron correlation energies of a large set of atoms and molecules with structural motifs from amino acids and peptides at their equilibrium as well as non-equilibrium geometries are calculated at the levels of MP2, RI-MP2, and CCSD （T） with Dunnings sequential correlation consistent basis sets. A two point basis set extrapolation scheme for correlation energies to the complete basis set limit based on only DZ （double-zeta） and TZ （triple-zeta） results is presented and analyzed. We show that this basis set extrapolation scheme reduces the computational cost by two to three orders of magnitude to obtain the same accuracy as simpler extrapolations from higher order basis set computations.展开更多
文摘Valence and all electron correlation energies of a large set of atoms and molecules with structural motifs from amino acids and peptides at their equilibrium as well as non-equilibrium geometries are calculated at the levels of MP2, RI-MP2, and CCSD （T） with Dunnings sequential correlation consistent basis sets. A two point basis set extrapolation scheme for correlation energies to the complete basis set limit based on only DZ （double-zeta） and TZ （triple-zeta） results is presented and analyzed. We show that this basis set extrapolation scheme reduces the computational cost by two to three orders of magnitude to obtain the same accuracy as simpler extrapolations from higher order basis set computations.
