Computation of accurate electronic molecular polarizabilities

Voisin, Christophe; Cartier, Alain; Rivail, Jean‐Louis

doi:10.1021/j100199a027

Cited by 61 publications

(38 citation statements)

References 9 publications

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“…polarization functions, leading to a 13s8p3d/10s2p primitive basis, contracted once for each angular momentum to lead to an overall basis set described as 8s5p3d/4s2p [41]. This basis set has been used in our group for previous studies [42,43] on similar molecules.…”

Section: Discussionmentioning

confidence: 99%

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Short range DFT combined with long-range local RPA within a range-separated hybrid DFT framework

Chermak¹,

Mussard²,

Ángyán³

et al. 2012

Chemical Physics Letters

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Selecting excitations in localized orbitals to calculate long-range correlation contributions to rangeseparated density-functional theory can reduce the overall computational effort significantly. Beyond simple selection schemes of excited determinants, the dispersion-only approximation, which avoids counterpoise-corrected monomer calculations, is shown to be particularly interesting in this context, which we apply to the random-phase approximation. The approach has been tested on dimers of formamide, water, methane and benzene.

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Section: Discussionmentioning

confidence: 99%

“…The "Voisin basis" is a 7s4p(O, N, C)/3s(H) type Van Duijneveldt [40] basis, contracted from a 12s7p/6s primitive basis, and augmented by Voisin [41] with diffuse and…”

mentioning

confidence: 99%

Short range DFT combined with long-range local RPA within a range-separated hybrid DFT framework

Chermak¹,

Mussard²,

Ángyán³

et al. 2012

Chemical Physics Letters

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“…Damping functions have been used in the calculation of the interaction tensor to prevent the polarizability from going to infinity [23][24][25] is not positive definite, whether matrix B is not defined positive and whether some effective matrix B p is not defined positive.…”

Section: Methodsmentioning

confidence: 99%

Resonance in Interacting Induced-Dipole Polarizing Force Fields: Application to Force-Field Derivatives

Torrens

Castellano

2009

Algorithms

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Abstract:The Silberstein model of the molecular polarizability of diatomic molecules, generalized by Applequist et al. for polyatomic molecules, is analyzed. The atoms are regarded as isotropically polarizable points located at their nuclei, interacting via the fields of their induced dipoles. The use of additive values for atom polarizabilities gives poor results, in some cases leading to artificial predictions of absorption bands. The molecular polarizability of methane and its derivative are computed. The agreement with experimental mean molecular polarizabilities is within 1-5%. A hypothesis is indispensable for a suitable representation of polarizability derivative.

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“…A database of atomic polarizabilities has been built up from coupled Hartree-Fock calculations of a series of molecules containing the main functional groups which are presented in organic molecules [17], and has been implemented in the Block Data of the program [58,59]. In this work, we have implemented the following improvements in PAPID.…”

Section: Interacting Induced Dipoles Polarization Model For Molecularmentioning

confidence: 99%

“…We have used a damping function in the calculation of the symmetrical field gradient tensor in order to prevent the polarizability from going to infinity [17]. Thus, if the distance r between atoms i and j is less than the cut-off value, , and we increment r inf if resonance conditions are detected.…”

Section: Interacting Induced Dipoles Polarization Model For Molecularmentioning

confidence: 99%

Polarization by the effect of a small torsional change in the benzothiazole (A)-benzobisthiazole (B) oligomer A-B13-A

1999

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Abstract:We use a method for the calculation of the molecular dipole ( µ ) and quadrupole ( θ ) moments and dipole-dipole ( α ), dipole-quadrupole ( A ) and quadrupole-quadrupole ( C ) polarizabilities which we have successfully applied to the benzothiazole (A)-benzobisthiazole (B) linear oligomer A-B 13 -A. Two model rotational isomers have been characterized: (1) the fully-planar (000) conformation; and (2) a rotational isomer with each unit rotated in the range 1 − 10° in the same direction (+++). For isomer 000, µ is smaller than for +++. The calculation of α , A and C has been carried out by the interacting induced dipoles polarization model that calculates tensor effective anisotropic point polarizabilities (method of Applequist et al.). The values of A are specially sensitive to µ which varies under rotation. This fact explains the great values of A x xx , for the +++ polar isomer. It is found that small torsional changes can enhance solubility by a clear increasing of the hydrophilic accessible surface area. However, the torsion of the oligomer varies the value of µ and so modifies α , C , and, specially, A . For conformer +++, polarization effects occur even when each unit is rotated only φ = 1°. The observed effect is an increase in µ and, hence, in α , C , and, specially, A .

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Computation of accurate electronic molecular polarizabilities

Cited by 61 publications

References 9 publications

Short range DFT combined with long-range local RPA within a range-separated hybrid DFT framework

Short range DFT combined with long-range local RPA within a range-separated hybrid DFT framework

Resonance in Interacting Induced-Dipole Polarizing Force Fields: Application to Force-Field Derivatives

Polarization by the effect of a small torsional change in the benzothiazole (A)-benzobisthiazole (B) oligomer A-B13-A

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