Localized orbitals for the description of molecular interaction

Kozmutza, C.; Kapuy, E.

doi:10.1002/qua.560380508

Cited by 26 publications

(2 citation statements)

References 28 publications

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“…Instead of the CP method, therefore, several approaches have been proposed [27,28,34,35] for correcting for the BSSE both at the SCF level and at the correlated level. Our scheme (the first version was published in 1990 [36]) has been elaborated by using localized molecular orbitals (LMOs) both at the occupied and in the virtual spaces, respectively. This procedure differs from any other method using LMOs [4,8,10,28].…”

Section: Resultsmentioning

confidence: 99%

Decomposition of the total energy at the HF-SCF level and at several levels of correlation

1996

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The interaction energies between two He atoms, two Ne atoms and two Ar atoms were calculated first at the HF-SCF level by a new decomposition scheme using separated molecular orbitals (SMOs). Special attention was paid to the effect of the counterpoise (CP) method. The results show that the CP procedure is an acceptable device for estimating some basis set deficiencies in the systems studied. When using the SMO-LMBPT scheme, on the other hand, the CP calculations become unnecessary. The correlation energy in some He n and N% (n = 2, 3, 4) clusters have been studied using the SMO-LMBPT formalism at the second, third and fourth levels of MBPT. The effect of the CP method on the intracorrelated parts was studied and the conclusions are similar to those obtained at the HF-SCF level. Both the intra-and intercorrelated parts, as expected, show transferability properties in the systems studied.

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Section: Resultsmentioning

confidence: 99%

Decomposition of the total energy at the HF-SCF level and at several levels of correlation

1996

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“…However, we note that a good average locality may be obtained for a set of orbitals even if outliers are present (see section ). The Boys localization function has been widely used in chemistry − and is also used in solid state theory for the localization of Wannier functions, for which we refer to the review by Marzari and Vanderbilt and references therein.…”

Section: Orbital Localization Functionsmentioning

confidence: 99%

Characterization and Generation of Local Occupied and Virtual Hartree–Fock Orbitals

2016

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The scope of this review article is to discuss the locality of occupied and virtual orthogonal Hartree-Fock orbitals generated by localization function optimization. Locality is discussed from the stand that an orbital is local if it is confined to a small region in space. Focusing on locality measures that reflects the spatial extent of the bulk of an orbital and the thickness of orbital tails, we discuss, with numerical illustrations, how the locality may be reported for individual orbitals as well as for sets of orbitals. Traditional and more recent orbital localization functions are reviewed, and the locality measures are used to compare the locality of the orbitals generated by the different localization functions, both for occupied and virtual orbitals. Numerical illustrations are given also for large molecular systems and for cases where diffuse functions are included in the atomic orbital basis. In addition, we have included a discussion on the physical and mathematical limitations on orbital locality.

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Application of the localized representation for studying interaction energies

Kozmutza

Kapuy

Evleth³

et al. 1996

Int. J. Quantum Chem.

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mIt has already been shown that the use of the localized many-body perturbation theory (LMBPT) makes its possible to calculate the interaction energy at the correlated level in a straightfoward way. In this article, we show that the correlated part of the interaction energy, furthermore, can simply be decomposed into dispersion and charge-transfer contributions using the LMBPT scheme. The CH,O + NH, model system was chosen for the above study. 0 1996 John Wiley & Sons, Inc.tribute significantly to the electrostatic interaction. It is also known that the importance of the chargetransfer contribution depends strongly on the distance between the proton and its acceptor [2]. Charge-transfer contributions to the interaction energy between two H,O molecules have been calculated at the Hartree-Fock (HF) level [21 and it was

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Localized orbitals for the description of molecular interaction

Cited by 26 publications

References 28 publications

Decomposition of the total energy at the HF-SCF level and at several levels of correlation

Decomposition of the total energy at the HF-SCF level and at several levels of correlation

Characterization and Generation of Local Occupied and Virtual Hartree–Fock Orbitals

Application of the localized representation for studying interaction energies

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