Uncontracted basis sets for ab initio calculations of muonic atoms and molecules

Ugandi, Mihkel; Galván, Ignacio Fdez.; Widmark, Per‐Olof; Lindh, Roland

doi:10.1002/qua.25755

Cited by 4 publications

(6 citation statements)

References 34 publications

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“…Calculations of systems including electrons and/or muons are now possible with Open-Molcas. 359 There are a few issues to take care of. One-particle and exchange integrals are always vanishing between electrons and muons, since they are distinguishable, but Coulomb integrals are always nonzero, regardless of which particles they refer too.…”

Section: Calculations Of Muonic Atoms and Moleculesmentioning

confidence: 99%

See 1 more Smart Citation

OpenMolcas: From Source Code to Insight

Galván

Vacher

Alavi

et al. 2019

J. Chem. Theory Comput.

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736

408

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In this article we describe the OpenMolcas environment and invite the computational chemistry community to collaborate. The open-source project already includes a large number of new developments realized during the transition from the commercial MOLCAS product to the open-source platform. The paper initially describes the technical details of the new software development platform. This is followed by brief presentations of many new methods, implementations, and features of the OpenMolcas program suite. These developments include novel wave function methods such as stochastic complete active space self-consistent field, density matrix renormalization group (DMRG) methods, and hybrid multiconfigurational

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Section: Calculations Of Muonic Atoms and Moleculesmentioning

confidence: 99%

“…Calculations of systems including muons and electrons are now possible with OpenMolcas . There are a few issues to take care of.…”

Section: Additional Featuresmentioning

confidence: 99%

OpenMolcas: From Source Code to Insight

Galván

Vacher

Alavi

et al. 2019

J. Chem. Theory Comput.

Self Cite

736

408

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“…How the implementation can be performed is better explained in Refs. and . In consequence, the use of the present computational probe by researchers becomes feasible.…”

Section: Discussionmentioning

confidence: 92%

“…As shown in papers by other authors, the FNMC approach is easily implemented to any quantum‐chemical computational package based on basis set expansion of one‐electron wavefunctions, which includes almost all the Hartree‐Fock and DFT based packages. How the implementation can be performed is better explained in Refs.…”

Section: Discussionmentioning

confidence: 99%

Probing molecular environments with a fictitious isotopic dipole

Mohallem

Velloso

Arapiraca

2019

Int J of Quantum Chemistry

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A HD-like (HD: mono-deuterated hydrogen molecule) isotopic dipole moment is proposed as a sensible probe for molecular environments, in particular for electrostatic fields and polarizable (reactive) sites of molecules. Fictitious nuclear masses are chosen in order to yield a rigid dipole with a small appropriate magnitude. Upon subtracting the Born-Oppenheimer energy, the interaction is reduced to field-dipole-like and dipolepolarizability-like terms, the last one being particularly informative since connected to potentially reactive sites. Possible asymmetries of this term appear as signatures of charged sites in the molecule. The field strength and orientation are easily obtained by identifying the minimum field-dipole energy configuration and flipping the dipole from it. Tests with hydrogen, water, benzene, and chlorobenzene molecules confirm the good performance of the method. In an application to test the present models for hydrogen activation by a frustrated Lewis pair, the full potential of the method is assessed.isotopic ficticious probe, molecular environment, molecular interactions, post Born-Oppenheimer 1 | INTRODUCTION In the last decades, the applicability of ab initio quantum chemical methods has been extended to the study of structural and dynamical properties of very large isolated molecules. Many important processes of modern science however, including those involving life, demand a step further, namely the generation of accurate theoretical knowledge of the properties of molecular environments, which are connected to the detailed description of general molecular interactions, van der Waals (vdW) and other, and the identification of reactive sites for chemical processes. [1,2] The quite important topics of biological recognition, [3] hydrogen bonding, [4] and computer simulations and modeling of molecular complexes and new materials, [5][6][7] for instance, lie on this subject. Particularly, the electrostatic field created by a source molecule on its surroundings is considered as being helpful for this prospect, [5,[8][9][10][11][12] since it indicates how the molecule affects statically its environment. But the knowledge of the molecular polarization "potential," meaning the way the molecule would react dynamically to the presence of another, is of even greater importance. [13] Reporting back to a review by Scrocco and Tomasi, [14] many investigations in these fields in the last decades rely on the molecular electrostatic potential (MEP) method, in order to investigate structure, reactivity, and other properties of large molecules. Ab initio MEP derives directly from the electronic density [8,9,13] and is the only method of general applicability so far. On the other hand, being static properties of isolated molecules, MEP fields can give an inaccurate description of the intermolecular interactions in regions close to the source molecule. This unsatisfactory situation motivated recent movements to the point charges model [15] and from the last to particular multipole expansions [16] and fragmente...

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“…Furthermore, the BO approximation introduces large errors in calculations for more exotic systems comprising particles that are electron-like but heavier or nuclear-like but lighters such as muons (µ ± ) and positrons (e + ), for which theoretical approaches are continuously being developed [33][34][35].…”

Section: Introductionmentioning

confidence: 99%

Nuclear-Electronic All-Particle Density Matrix Renormalization Group

Muolo,

Baiardi,

Feldmann

et al. 2020

Preprint

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We introduce the Nuclear Electronic All-Particle Density Matrix Renormalization Group (NEAP-DMRG) method for solving the time-independent Schrödinger equation simultaneously for electrons and other quantum species. In contrast to already existing multicomponent approaches, in this work we construct from the outset a multi-reference trial wave function with stochastically optimized non-orthogonal Gaussian orbitals. By iterative refining of the Gaussians' positions and widths, we obtain a compact multi-reference expansion for the multicomponent wave function. We extend the DMRG algorithm to multicomponent wave functions to take into account inter-and intra-species correlation effects. The efficient parametrization of the total wave function as a matrix product state allows NEAP-DMRG to accurately approximate full configuration interaction energies of molecular systems with more than three nuclei and twelve particles in total, which is currently a major challenge for other multicomponent approaches. We present NEAP-DMRG results for two few-body systems, i.e., H 2 and H + 3 , and one larger system, namely BH 3 .

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Uncontracted basis sets for ab initio calculations of muonic atoms and molecules

Cited by 4 publications

References 34 publications

OpenMolcas: From Source Code to Insight

OpenMolcas: From Source Code to Insight

Probing molecular environments with a fictitious isotopic dipole

Nuclear-Electronic All-Particle Density Matrix Renormalization Group

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