Numerical integration of overlap electron densities: Parallelization strategies for a good load balancing using OpenMP

Santos-Jr., Carlos V.; Lima, Ewerton Matias de; Moura, Renaldo T.

doi:10.1016/j.comptc.2021.113457

Cited by 11 publications

(19 citation statements)

References 35 publications

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“…OP/TOP chemical bond descriptors for C–C (in C 2 H 6 ), C–O (in CH 3 OH), and C–F (in CH 3 F) single bonds at the ωB97X-D/Def2TZVP level of theory. Map grids generated with ChemBOS , software and drawn in VESTA software with a threshold of 0.01 e / a 0 3 .…”

Section: Resultsmentioning

confidence: 99%

“…By adopting numerical integration utilizing eqs and , it is possible to obtain the desired OP descriptors. It is highlighted that all numerical integrations involving overlap portions are performed with our recently developed Adaptive Subspaces by Integral Importance (ASII) numerical integration methodology . Direct integration of ρ OP ( r⃗ ) in eq provides the overlap density ρ OP .…”

Section: Methodsmentioning

confidence: 99%

“…QTAIM calculations were performed utilizing the extended wave-function files (.wfn) as inputs for Multiwfn software. OP/TOP calculations were performed with our newly developed toolkit module in ChemBOS (). , Occupied localized molecular orbitals were calculated using the Pipek–Mezey scheme based on the Becke population implemented in the Multiwfn package …”

Section: Methodsmentioning

confidence: 99%

“…Equation 7 leads to a six-dimensional (6D) integral computed with our ASII numerical method. 74 Topological Overlap Properties. Gradient ∇ and Laplacian ∇ 2 are linear operators and, as a result, their action on an electron density can be decomposed into orbital contributions.…”

Section: ■ Introductionmentioning

confidence: 99%

“…website). 15,74 Occupied localized molecular orbitals were calculated using the Pipek−Mezey scheme 44 (5). The increase in bond polarization is interpreted as a decrease in the covalent character.…”

Section: ■ Introductionmentioning

confidence: 99%

See 4 more Smart Citations

Decoding Chemical Bonds: Assessment of the Basis Set Effect on Overlap Electron Density Descriptors and Topological Properties in Comparison to QTAIM

Santos,

Monteiro,

Soares

et al. 2023

J. Phys. Chem. A

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Section: Resultsmentioning

confidence: 99%

Section: Methodsmentioning

confidence: 99%

Section: Methodsmentioning

confidence: 99%

Section: ■ Introductionmentioning

confidence: 99%

Section: ■ Introductionmentioning

confidence: 99%

See 3 more Smart Citations

Decoding Chemical Bonds: Assessment of the Basis Set Effect on Overlap Electron Density Descriptors and Topological Properties in Comparison to QTAIM

Santos,

Monteiro,

Soares

et al. 2023

J. Phys. Chem. A

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Exploring Trans Effect Concept in Pt(II) Complexes through the Quantum Theory of Atoms in Molecules and Chemical Bond Overlap Model Perspectives

Santos‐Jr,

Da Silva,

Dias

et al. 2024

Advcd Theory and Sims

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This study utilizes Density Functional Theory (DFT) alongside the Chemical Bond Overlap (OP) Model and Quantum Theory of Atoms in Molecules (QTAIM) to reinterpret the well‐established trans effect in square‐planar Pt(II) complexes. Investigating ligand exchange mechanisms in trans‐[()T] (T = , , , , CO, ) via transition state localization and intrinsic reaction coordinate calculations, overlap descriptors (OP/TOP) such as density, repulsion, and polarizability are computed for Pt−T and Pt−L bonds for reactants and transition states. Through OP/TOP and QTAIM, key descriptors correlating are identified with the trans‐directing effectiveness of ligands, revealing higher electron density donation and more electron‐rich bonds in stronger trans‐directing ligands. This combined methodology offers insights into ligand trans‐directing character, enhancing understanding of their reactivity and bonding behavior.

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Chemical Bond Overlap Descriptors From Multiconfiguration Wavefunctions

Santos‐Jr,

Kraka,

Moura

2024

J Comput Chem

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The chemical bond is a fundamental concept in chemistry, and various models and descriptors have evolved since the advent of quantum mechanics. This study extends the overlap density and its topological descriptors (OP/TOP) to multiconfigurational wavefunctions. We discuss a comparative analysis of OP/TOP descriptors using CASSCF and DCD‐CAS(2) wavefunctions for a diverse range of molecular systems, including X–O bonds in X–OH (XH, Li, Na, H2B, H3C, H2N, HO, F) and Li–X′ (XF, Cl, and Br). Results show that OP/TOP aligns with bonding models like the quantum theory of atoms in molecules (QTAIM) and local vibrational modes theory, revealing insights such as overlap densities shifting towards the more electronegative atom in polar bonds. The Li–F dissociation profile using OP/TOP descriptors demonstrated sensitivity to ionic/neutral inversion during Li–F dissociation, highlighting their potential for elucidating complex bond phenomena and offering new avenues for understanding multiconfigurational chemical bond dynamics.

show abstract

Numerical integration of overlap electron densities: Parallelization strategies for a good load balancing using OpenMP

Cited by 11 publications

References 35 publications

Decoding Chemical Bonds: Assessment of the Basis Set Effect on Overlap Electron Density Descriptors and Topological Properties in Comparison to QTAIM

Decoding Chemical Bonds: Assessment of the Basis Set Effect on Overlap Electron Density Descriptors and Topological Properties in Comparison to QTAIM

Exploring Trans Effect Concept in Pt(II) Complexes through the Quantum Theory of Atoms in Molecules and Chemical Bond Overlap Model Perspectives

Chemical Bond Overlap Descriptors From Multiconfiguration Wavefunctions

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