2024
DOI: 10.1021/acs.jctc.4c00471
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Toward Reliable Dipole Moments without Single Excitations: The Role of Orbital Rotations and Dynamical Correlation

Rahul Chakraborty,
Matheus Morato F. de Moraes,
Katharina Boguslawski
et al.

Abstract: The dipole moment is a crucial molecular property linked to a molecular system's bond polarity and overall electronic structure. To that end, the electronic dipole moment, which results from the electron density of a system, is often used to assess the accuracy and reliability of new electronic structure methods. This work analyses electronic dipole moments computed with the pair coupled cluster doubles (pCCD) ansaẗze and its linearized coupled cluster (pCCD-LCC) corrections using the canonical Hartree− Fock a… Show more

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Cited by 1 publication
(2 citation statements)
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“…Since we further focus on relative energies, the basis set size will, therefore, have a smaller effect on our numerical results and the final conclusions (see, for instance, ref. 28, 46, 48, 68 and 73 for the basis set dependence of pCCD-based methods). This validates the choice of a DZP-quality basis set in our CC calculations.…”
Section: Computational Detailsmentioning
confidence: 99%
See 1 more Smart Citation
“…Since we further focus on relative energies, the basis set size will, therefore, have a smaller effect on our numerical results and the final conclusions (see, for instance, ref. 28, 46, 48, 68 and 73 for the basis set dependence of pCCD-based methods). This validates the choice of a DZP-quality basis set in our CC calculations.…”
Section: Computational Detailsmentioning
confidence: 99%
“…40 The resulting orbital optimized (oo)-pCCD molecular basis is not restricted by the active space size as for standard multireference methods and, therefore, provides an efficient treatment of electron correlation effects. Numerical examples include bond-breaking processes in small molecules, 28,41–48 compounds containing heavy elements like lanthanides 49 and actinides, 42,47,50–55 organic electronics, 56,57 electronically excited 51–53,58–60 and ionized states. 61–63…”
Section: Introductionmentioning
confidence: 99%