BSSE‐correction scheme for consistent gaussian basis sets of double‐ and triple‐zeta valence with polarization quality for solid‐state calculations
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.26013
Abstract: Revised versions of our published pob‐TZVP [Peintinger, M. F.; Oliveira, D. V. and Bredow, T., J. Comput. Chem., 2013, 34 (6), 451–459.] and unpublished pob‐DZVP basis sets, denoted as pob‐TZVP‐rev2 and pob‐DZVP‐rev2, have been derived… read more here.
Keywords: basis; consistent gaussian; scheme consistent; correction scheme ... See more keywords
BSSE‐corrected consistent Gaussian basis sets of triple‐zeta valence with polarization quality of the fifth period for solid‐state calculations
Sign Up to like & getrecommendations! Published in 2022 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.26839
Abstract: Revised versions of our published pob‐TZVP basis sets [Laun, J.; Vilela Oliveira, D. and Bredow, T., J. Comput. Chem., 2018, 39 (19), 1285–1290] have been derived for periodic quantum‐chemical solid‐state calculations. They complete our pob‐TZVP‐rev2… read more here.
Keywords: basis sets; fifth period; state calculations; basis ... See more keywords
Relativistic adapted Gaussian basis sets free of variational prolapse of small and medium size for hydrogen through xenon
Sign Up to like & getrecommendations! Published in 2022 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.26990
Abstract: Two new relativistic adapted Gaussian basis sets of small and medium size are presented for all elements from Hydrogen through Xenon. These sets are free of variational prolapse and were developed with the polynomial generator… read more here.
Keywords: basis; basis sets; medium size; small medium ... See more keywords
Correlation consistent auxiliary basis sets in density fitting Hartree–Fock: The atoms sodium through argon revisited
Sign Up to like & getrecommendations! Published in 2023 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.27069
Abstract: We present a series of auxiliary basis sets, for the elements Na to Ar, for use in density‐fitted Hartree–Fock calculations with the correlation consistent cc‐pV(n + d)Z orbital basis sets. Benchmarking on total molecular energies, reaction energies… read more here.
Keywords: basis sets; density; auxiliary basis; correlation consistent ... See more keywords
BSSE‐corrected consistent Gaussian basis sets of triple‐zeta valence quality of the lanthanides La‐Lu for solid‐state calculations
Sign Up to like & getrecommendations! Published in 2023 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.27097
Abstract: Consistent basis sets of triple‐zeta valence quality for the elements La‐Lu were derived for periodic quantum‐chemical solid‐state calculations. They are an extension of the pob‐TZVP‐rev2 [D. Vilela Oliveira, et al., J. Comput. Chem. 2019, 40(27),… read more here.
Keywords: basis sets; sets triple; zeta valence; basis ... See more keywords
Adaptive basis sets for practical quantum computing
Sign Up to like & getrecommendations! Published in 2022 at "International Journal of Quantum Chemistry"
DOI: 10.1002/qua.27123
Abstract: Electronic structure calculations on small systems such as H$_2$, H$_2$O, LiH, and BeH$_2$ with chemical accuracy are still a challenge for the current generation of the noisy intermediate-scale quantum (NISQ) devices. One of the reasons… read more here.
Keywords: adaptive basis; basis sets; basis; minimal basis ... See more keywords
On polarization functions for Gaussian basis sets
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Molecular Modeling"
DOI: 10.1007/s00894-020-04538-7
Abstract: In this work, we introduce a technique to choose polarization functions directly from the primitive set of Gaussian exponent without the necessity to optimize or even reoptimized them. For this purpose, initially, we employed Gaussian… read more here.
Keywords: technique; basis set; basis; gaussian basis ... See more keywords
Calculation of cross second virial coefficients using ab initio intermolecular potential energy surfaces for dimer H2-N2
Sign Up to like & getrecommendations! Published in 2019 at "Chemical Physics"
DOI: 10.1016/j.chemphys.2018.10.016
Abstract: Abstract The ab initio intermolecular pair potentials of dimer H2-N2 were calculated from all constructed orientations, using the level of the theory CCSD(T) and basis sets aug-cc-pVmZ (m = 2, 3, 4, 23, 24, 34). The complete… read more here.
Keywords: basis sets; intermolecular potential; second virial; cross second ... See more keywords
Comparison of fMRI analysis methods for heterogeneous BOLD responses in block design studies
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DOI: 10.1016/j.neuroimage.2016.12.045
Abstract: ABSTRACT A large number of fMRI studies have shown that the temporal dynamics of evoked BOLD responses can be highly heterogeneous. Failing to model heterogeneous responses in statistical analysis can lead to significant errors in… read more here.
Keywords: detection; analysis; heterogeneous bold; basis sets ... See more keywords
Tunneling electronic currents simulated with localized basis sets
Sign Up to like & getrecommendations! Published in 2018 at "Surface Science"
DOI: 10.1016/j.susc.2018.05.021
Abstract: Abstract The description of tunneling currents from non-equilibrium electronic structure using localized basis sets is very demanding. The problem stems from the lack of accuracy to describe evanescent waves in the tunneling barrier when the… read more here.
Keywords: basis; electronic currents; currents simulated; tunneling electronic ... See more keywords
Comprehensive Basis-Set Testing of Extended Symmetry-Adapted Perturbation Theory and Assessment of Mixed-Basis Combinations to Reduce Cost.
Sign Up to like & getrecommendations! Published in 2022 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.1c01302
Abstract: Hybrid or "extended" symmetry-adapted perturbation theory (XSAPT) replaces traditional SAPT's treatment of dispersion with better performing alternatives while at the same time extending two-body (dimer) SAPT to a many-body treatment of polarization using a self-consistent… read more here.
Keywords: basis set; theory; extended symmetry; basis ... See more keywords