Mixed Ramp-Gaussian Basis Sets.
J Chem Theory Comput
; 10(10): 4369-76, 2014 Oct 14.
Article
em En
| MEDLINE
| ID: mdl-26588134
ABSTRACT
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.
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MEDLINE
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En
Ano de publicação:
2014
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Article