On January 10, 2017, Ren, Sijin; Harms, Joseph; Caricato, Marco published an article.Recommanded Product: 626-48-2 The title of the article was An EOM-CCSD-PCM Benchmark for Electronic Excitation Energies of Solvated Molecules. And the article contained the following:
In this work, we benchmark the equation of motion coupled cluster with single and double excitations (EOM-CCSD) method combined with the polarizable continuum model (PCM) for the calculation of electronic excitation energies of solvated mols. EOM-CCSD is one of the most accurate methods for computing one-electron excitation energies, and accounting for the solvent effect on this property is a key challenge. PCM is one of the most widely employed solvation models due to its adaptability to virtually any solute and its efficient implementation with d. functional theory methods (DFT). Our goal in this work is to evaluate the reliability of EOM-CCSD-PCM, especially compared to time-dependent DFT-PCM (TDDFT-PCM). Comparisons between calculated and exptl. excitation energies show that EOM-CCSD-PCM consistently overestimates exptl. results by 0.4-0.5 eV, which is larger than the expected EOM-CCSD error in vacuo. We attribute this decrease in accuracy to the approximated solvation model. Thus, we investigate a particularly important source of error: the lack of H-bonding interactions in PCM. We show that this issue can be addressed by computing an energy shift, ΔHB, from bare-PCM to microsolvation + PCM at DFT level. Our results show that such a shift is independent of the functional used, contrary to the absolute value of the excitation energy. Hence, we suggest an efficient protocol where the EOM-CCSD-PCM transition energy is corrected by ΔHB(DFT), which consistently improves the agreement with the exptl. measurements. The experimental process involved the reaction of 6-Methylpyrimidine-2,4(1H,3H)-dione(cas: 626-48-2).Recommanded Product: 626-48-2
The Article related to benchmark electronic excitation energy solvated mol polarizable continuum model, equation motion coupled cluster single double excitation, Phase Equilibriums, Chemical Equilibriums, and Solutions: Nonelectrolytic Solutions and other aspects.Recommanded Product: 626-48-2
Referemce:
Pyrimidine | C4H4N2 – PubChem,
Pyrimidine – Wikipedia