Sentence examples for a larger basis from inspiring English sources

Considering that a larger basis set demands more computer resource, B3LYP/6-31G B3LYP/6-31Gs recormended for rapid and reliable prediction of crystalline densities.

The first model is far more difficult, but is finding acceptance on a larger basis because an undivided group has more resources, a bigger balance sheet and hence a bigger impact in the market place.

The 2(C2h) structure was optimized as a saddle point by MP2/6-311++G** and MP2/TZ (2df, pd)++ in[24]; however, using a larger basis set of aug-cc-pVDZ in this work, it is shown to be a transition state at the MP2 level and to be a local minimum at the HF and B3LYP levels.

I don't think "The Wire" ever said that individuals can't make a difference, but it kind of said that institutions and societies are inherently unable to get their acts together and make positive change on a larger basis.

However, SCS-MP2 is usually more accurate than B3LYP when a larger basis set is used, such as the one used in this work.

8– 11 Compared with previous computational studies on the electronic excitation and GS quadratic NLO properties of RuII ammine complexes, we have used a larger basis set (LANL2TZ(f) for Ru) in DFT calculations.

Specifically, we have parameterized EEM for frequently used charge calculation schemes, high enough QM theory levels and a large basis set.

A large basis size of more than 120 basis functions per atom and 660 k-points in the irreducible wedge of the Brillouin zone were used to ensure a well-converged calculation.

Therefore, we performedadditional calculations using a fitted hybrid meta-GGA functional with 54% HFexchange - M06-2X, specially developed to describe main-group thermochemistryand non-covalent interactions, in combination with a large basis set, def2TZVP.The latter basis set was used also in calculation with the B3LYP functional andHartree-Fock method.

The comparison of the theoretical results with experimental X-ray diffraction data for similar compounds, showed that, from all the tested methods, the best performance for geometrical parameters in chalcone derivatives was for M06-2X (in combination with a large basis set 6-311++G d 6-311++G d

Efforts to understand the molecular determinants of amyloid formation for AL proteins could only be conducted in a large basis using sequence analysis of the subtypes in a separate fashion since κ and λ protein sequences do not share a large sequence identity.