Assessing the importance of multireference correlation in predicting reversed conductance decay

Cossaboon, Tanner A.; Kazmi, Samir; Tineo, Matthew; Hoy, Erik P.

doi:10.1039/d3cp01110k

Cited by 1 publication

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“…An accurate description of the electronic structure for transition metal-containing compounds is important to study due to the critical role these compounds play in a number of important chemical systems, including biological systems, catalysts in synthetic chemistry, , and molecular electronic devices. − The degeneracy or near degeneracy of the d orbitals often leads to significant multireference (strong) correlation energy, and the theoretical study of strongly correlated systems is challenging especially as the size of the system (number of electrons) increases which can quickly make some calculations intractable. Treating such systems requires specialized methodologies including (but not limited to) multireference perturbation theories, − multireference configuration interaction approaches, and multireference density functional theory approaches. , …”

Section: Introductionmentioning

confidence: 99%

The Use of Effective Core Potentials with Multiconfiguration Pair-Density Functional Theory

Minnette,

Hoy,

Sand

2024

J. Phys. Chem. A

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The reliable and accurate prediction of chemical properties is a key goal in quantum chemistry. Transition-metalcontaining complexes can often pose difficulties to quantum mechanical methods for multiple reasons, including many electron configurations contributing to the overall electronic description of the system and the large number of electrons significantly increasing the amount of computational resources required. Often, multiconfigurational electronic structure methods are employed for such systems, and the cost of these calculations can be reduced by the use of an effective core potential (ECP). In this work, we explore both theoretical considerations and performances of ECPs applied in the context of multiconfiguration pair-density functional theory (MC-PDFT). A mixed-basis set approach is used, using ECP basis sets for transition metals and all-electron basis sets for nonmetal atoms. We illustrate the effects that an ECP has on the key parameters used in the computation of MC-PDFT energies, and we explore how ECPs affect the prediction of physical observables for chemical systems. The dissociation curve for a metal dimer was explored, and ionization energies for transition metal-containing diatomic systems were computed and compared to experimental values. In general, we find that ECP approaches employed with MC-PDFT are able to predict ionization energies with improved accuracy compared to traditional Kohn−Sham density functional theory approaches.

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Section: Introductionmentioning

confidence: 99%

The Use of Effective Core Potentials with Multiconfiguration Pair-Density Functional Theory

Minnette,

Hoy,

Sand

2024

J. Phys. Chem. A

Self Cite

View full text Add to dashboard Cite

show abstract

Assessing the importance of multireference correlation in predicting reversed conductance decay

Abstract: In a classical electronic resistor, conductance decays as the device length increases according to Ohm’s Law. While most molecular resistors display a comparable exponential decay in conductance with increasing molecular...

Cited by 1 publication

References 39 publications

The Use of Effective Core Potentials with Multiconfiguration Pair-Density Functional Theory

The Use of Effective Core Potentials with Multiconfiguration Pair-Density Functional Theory

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