Sentence examples for method and basis from inspiring English sources

For example a very common combination of method and basis for organic molecules is B3LYP + 6-31G**.

The method and basis are supported for design and development of series traction rod of heavy machinery.

Meanwhile, in order to examine the effects of dopant V on silver clusters, geometry optimizations of Ag n (n = 2 13) clusters have been accomplished using the same method and basis set.

In this study all calculations are performed using CCSD method and basis set 6-311 + G d,p) + H-Bq, in which a 'ghost hydrogen atom' (H-Bq) is attached to the polar hydrogen atom, and the distance to polar hydrogen atom is 0.9 Å.

QC is an all electron method so hydrogens were added to the model and their geometry was optimized using the B3LYP/6-31 d B3LYP/6-31 dd basis set.

26, 31 The current NBO calculations use a higher level method and basis set throughout, and for the first time include astatine containing dihalogens. Figure 2 plots the fraction of an electronic charge transferred against the CBS interaction energy for different permutations of H3N⋅⋅⋅XY, with the symbols indicating the identity of halogen X.

In this study several quantum chemical methods and basis sets are evaluated and compared in the Hp-π interaction calculations.

One reason is that some quantum chemical methods and basis sets may fail in estimating the dispersion energies accurately [30].

The PES scans were performed using various combinations of DFT/coupled-cluster methods and basis sets, and the effect of bulk solvent was examined by using the integral equation formalism of the polarizable continuum model (IEF PCM).

The characterization of two close-lying isomers is in agreement with experimental EPR studies that gave evidence of at least two stable structures.[ 25] Subsequently we investigated the consistency and reproducibility of the DFT methods and reoptimized one set of isomers, namely 2,4,6 A1, with several different methods and basis sets: UB3LYP/BS1, UB3LYP/BS2, UPBE0/BS1, and UPBE0/BS2.

To further establish the key spectroscopic parameters and benchmark and calibrate our methods and basis sets, we calculated Mössbauer parameters for the UB3LYP/BS1 optimized doublet, quartet, and sextet geometries in ORCA.[ 37] The doublet spin state gives an asymmetry parameter of 0.38 and a quadrupole splitting (Δ EQ) of −1.69 mm s−1.