HONDO: A General Atomic and Molecular Electronic Structure System

Dupuis, Michel; Farazdel, Abbas; Karna, Shashi P.; Maluendes, Sergio A.

doi:10.1007/978-94-009-2219-8_6

Cited by 65 publications

(58 citation statements)

References 54 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…This is in brief the normalization procedure exploited in the PCM versions we have implemented and distributed in the computational packages known as MONSTERGAUSS, 12 HONDO7, and partially HONDO8. 13 We also recall that the PCM version in Gaussian-94 release, now in distribution, 14 is based on an iterative procedure exploiting the same N1 renormalization procedure.…”

Section: Standard Pcm Versionmentioning

confidence: 99%

Correction of cavity-induced errors in polarization charges of continuum solvation models

et al. 1998

View full text Add to dashboard Cite

Section: Standard Pcm Versionmentioning

confidence: 99%

Correction of cavity-induced errors in polarization charges of continuum solvation models

et al. 1998

View full text Add to dashboard Cite

“…In order to examine the effects of nuclear configurations on V AB , two-state model calculations were also performed at one of the localized geometries, namely the leftlocalized asymmetric configuration. Calculations of V AB in the two-state model were performed with the HONDO-8 electronic structure suite [24].…”

Section: Computational Approachmentioning

confidence: 99%

Ab initio quantum chemical study of electron transfer in carboranes

Pati

Pineda

Pandey

et al. 2005

Chemical Physics Letters

View full text Add to dashboard Cite

“…By choosing a sufficient number of configurations from the MC or MD simulations any solution structure can be accounted for. DRF has been implemented 24 in HONDO8.1, 25 GAMESS͑UK͒, 26 and ZINDO ͑Ref. 27͒ and was applied-in its QM/MM form-to solvatochroism, 28,29 and to a reactive system, 30 while in its completely classical form 31 it is able to reproduce many body effects well in comparison with good quality SCF calculations.…”

Section: Introductionmentioning

confidence: 99%

Polarizabilities in the condensed phase and the local fields problem: A direct reaction field formulation

Duijnen

Vries

Swart

et al. 2002

The Journal of Chemical Physics

View full text Add to dashboard Cite

A consistent derivation is given for local field factors to be used for correcting measured or calculated static ͑hyper͒polarizabilities in the condensed phases. We show how local fields should be used in the coupled perturbative Hartree-Fock or finite field methods for calculating these properties, specifically for the direct reaction field ͑DRF͒ approach, in which a quantum chemically treated ''solute'' is embedded in a classical ''solvent'' mainly containing discrete molecules. The derivation of the local fields is based on a strictly linear response of the classical parts and they are independent of any quantum mechanical method to be used. In applications to two water dimers in two basis sets it is shown that DRF matches fully quantum mechanical results quite well. For acetone in eleven different solvents we find that if the solvent is modeled by only a dielectric continuum ͑hyper͒polarizabilities increase with respect to their vacuum values, while with the discrete model they decrease. We show that the use of the Lorentz field factor for extracting ͑hyper͒polarizabilities from experimental susceptibilities may lead to serious errors.

show abstract

HONDO: A General Atomic and Molecular Electronic Structure System

Cited by 65 publications

References 54 publications

Correction of cavity-induced errors in polarization charges of continuum solvation models

Correction of cavity-induced errors in polarization charges of continuum solvation models

Ab initio quantum chemical study of electron transfer in carboranes

Polarizabilities in the condensed phase and the local fields problem: A direct reaction field formulation

Contact Info

Product

Resources

About