Sentence examples for the largest basis from inspiring English sources

[56] The CCSD-F12b and (T) contributions to the correlation energy are extrapolated separately, before summation with the HF reference energy (including CABS singles relaxation [57] as implemented in molpro) 58, 59 from the largest basis set calculation carried out.

Generally speaking the larger basis sets give the better results.

The large basis sets make the CI calculations of Hp-π interactions are even more expensive and CUP-time consuming.

We have also calculated the Mulliken charges with the large basis sets of higher accuracy and then found that increasing basis set can simply modify Mulliken charges by approximately 0.22 e.

It is clearly seen from the Table 1 that overall the λ max values get red-shifted and oscillator strengths (f) have reduced/corrected with the larger basis set.

It is an interesting open question, whether the larger basis for Zero-Training biases the comparison with a systematic disadvantage for the standard CSP method.

The theoretical band positions and intensities were calculated using both the 4-31G as well as the larger 6-31G* basetssets.

The compatibility conditions are formulated by limiting the set of kinematically admissible solutions on the smaller scales in order to satisfy the larger scale basis functions at the interfaces.

28 In the cases specified, the larger 6-311++G** 6-311++G**29 was used as a reference.

It may also profit from the large financial basis of these specialities.

Table 1 comparatively lists the wavelength corresponding to the maximum absorbance (λ max) and the maximum oscillator strengths, for two basis sets 6-31G and 6-31+G (d,p) and provides the molar absorption coefficients (ε max) along with the major contributions with transition probabilities greater than 10%% for all the SPSNs, for larger basis set 6-31+G (d,p).