科研之友
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摘要
We discuss molecular orbital basis sets that contain both Gaussian and polynomial (ramp) functions. We show that, by modeling ramp-Gaussian products as sums of ramps, all of the required one- and two-electron integrals can be computed quickly and accurately. To illustrate our approach, we construct R-31+G, a mixed ramp-Gaussian basis in which the core basis functions of the 6-31+G basis are replaced by ramps. By performing self-consistent Hartree-Fock calculations, we show that the thermochemical predictions of R-31+G and 6-31+G are similar but the former has the potential to be significantly faster.
- 出版日期2014-10
