Sentence examples for small basis set from inspiring English sources

1H chemical shifts and coupling constants requires the use of electron correlation and a relatively small basis set (B3LYP/6-31G d B3LYP/6-31G d

The steering filtering stage synthesizes filters at arbitrary orientations formed by a linear combination of other filters in a small basis set.

This BHandHLYP calculated level is rather computationally inexpensive and sufficient to obtain the relative energies as described in the previous studies [24] about OH α-H abstraction from alanine and glycine, in spite of its small basis set.

Table 3 Atomic workflows of the basic operations sub-library Atomic workflows Functionality Opt WF Geometry optimization Basic Opt WF Geometry optimization with small basis set Freq WF Frequency calculation TD WF Time-dependent DFT calculation Pop WF Population analysis Solv WF Optimization in solvent.

However, the problem is minimal in the present case because of the small basis set used.

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The Basic Opt WF can for example use a smaller basis set.

Since these require second derivatives of energy with respect to coordinates, a smaller basis set 6-31G(d) was used for the purpose (a calculation time of ~4 days on a 12-core processor is typical).

Relative energies in the gas phase were obtained by performing single point calculations at the B3LYP/6-311+G 2df,p) level based on the above optimized geometries, and these were corrected with the ZPVE from the smaller basis set, that is, B3LYP/6-311+G 2df,p)//B3LYP/6-31G(d,p) + ZPVE[B3LYP/6-31G d,p)].

Recent developments have improved these methods, although NCI calculations with DFT methods with small basis sets continue to possess large deviations.

Various DFT methods, including M06-2X, B3LYP, B3LYPBE3, PBE, PBE-D3 and ωB97XD, with two small basis sets (i.e., 6-31G* and 6-31+G*) were investigated.