Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Mixed ramp-Gaussian basis sets for core-dependent properties: STO-RG and
  STO-R2G for Li-Ne   The traditional Gaussian basis sets used in modern quantum chemistry lack an
electron-nuclear cusp, and hence struggle to accurately describe core electron
properties. A recently introduced novel type of basis set, mixed
ramp-Gaussians, introduce a new primitive function called a ramp function which
addresses this issue. This paper introduces three new mixed ramp-Gaussian basis
sets - STO-R, STO-RG and STO-R2G, made from a linear combination of ramp and
Gaussian primitive functions - which are derived from the single-core-zeta
Slater basis sets for the elements Li to Ne. This derivation is done in an
analogous fashion to the famous STO-$n$G basis sets. The STO-RG basis functions
are found to outperform the STO-3G basis functions and STO-R2G outperforms
STO-6G, both in terms of wavefunction fit and other key quantities such as the
one-electron energy and the electron-nuclear cusp. The second part of this
paper performs preparatory investigations into how standard all-Gaussian basis
sets can be converted to ramp-Gaussian basis sets through modifying the core
basis functions. Using a test case of the 6-31G basis set for carbon, we
determined that the second Gaussian primitive is less important when fitting a
ramp-Gaussian core basis function directly to an all-Gaussian core basis
function than when fitting to a Slater basis function. Further, we identified
the basis sets that are single-core-zeta and thus should be most
straightforward to convert to mixed ramp-Gaussian basis sets in the future.

15
The categories of this paper are: nucl-ex
22
The categories of this paper are: chao-dyn
8
The categories of this paper are: hep-ex
25
The categories of this paper are: patt-sol
18
The categories of this paper are: econ
19
The categories of this paper are: eess
14
The categories of this paper are: math-ph
2
The categories of this paper are: math
36
The categories of this paper are: cmp-lg
13
The categories of this paper are: quant-ph
10
The categories of this paper are: q-bio
26
The categories of this paper are: bayes-an
11
The categories of this paper are: hep-lat
5
The categories of this paper are: gr-qc
16
The categories of this paper are: stat
6
The categories of this paper are: astro-ph