Change search
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • harvard1
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf
Basis set dependence of solute-solvent interaction energy of benzene in water: a HF/DFT study
KTH, School of Biotechnology (BIO), Theoretical Chemistry.
KTH, School of Biotechnology (BIO), Theoretical Chemistry.
KTH, School of Biotechnology (BIO), Theoretical Chemistry.ORCID iD: 0000-0003-0007-0394
KTH, School of Biotechnology (BIO), Theoretical Chemistry.
2008 (English)In: Journal of Computational Chemistry, ISSN 0192-8651, E-ISSN 1096-987X, Vol. 29, no 11, 1725-1732 p.Article in journal (Refereed) Published
Abstract [en]

Solute-solvent interaction energies for the benzene molecule dissolved in water are computed using Hartree-Fock and B3LYP density functional theories. Explicit solvent molecules up to 14-angstrom away from the dissolved benzene molecule are included in the calculation of interaction energies. Both basis set dependence and basis Set Superposition errors are carefully examined. It is found that the use of a larger basis set for the region near the solute together with a smaller basis set for the outer region gives results very close to what would have been obtained if the larger basis set had been used for the whole system. It is also shown that a correction for the basis Set superposition error is a necessary component in this kind of calculations. With this correction, results obtained with different tested basis sets converge to within 1 kcal/mol.

Place, publisher, year, edition, pages
2008. Vol. 29, no 11, 1725-1732 p.
Keyword [en]
Ab-initio; Basis set; Benzene; BSSE; Solution; Benzene; Density functional theory; Dissolution; Error correction; Molecules; Probability density function; Solvents; B3LYP density functional; Basis set superposition error (BSSE); Basis sets; Hartree Fock (HF); Interaction energies; Solute solvent interactions; Solvent molecules; Flow interactions
National Category
Theoretical Chemistry
Identifiers
URN: urn:nbn:se:kth:diva-7742DOI: 10.1002/jcc.20930ISI: 000258358100003Scopus ID: 2-s2.0-47149098003OAI: oai:DiVA.org:kth-7742DiVA: diva2:12859
Note
QC 20100817. Uppdaterad från Submitted till Published 20100817.Available from: 2007-12-04 Created: 2007-12-04 Last updated: 2017-12-14Bibliographically approved
In thesis
1. Quantum Chemistry for Large Systems
Open this publication in new window or tab >>Quantum Chemistry for Large Systems
2007 (English)Doctoral thesis, comprehensive summary (Other scientific)
Abstract [en]

This thesis deals with quantum chemistry methods for large systems. In particular, the thesis focuses on the efficient construction of the Coulomb and exchange matrices which are important parts of the Fock matrix in Hartree-Fock calculations. Density matrix purification, which is a method used to construct the density matrix for a given Fock matrix, is also discussed.

The methods described are not only applicable in the Hartree-Fock case, but also in Kohn-Sham Density Functional Theory calculations, where the Coulomb and exchange matrices are parts of the Kohn-Sham matrix. Screening techniques for reducing the computational complexity of both Coulomb and exchange computations are discussed, including the fast multipole method, used for efficient computation of the Coulomb matrix.

The thesis also discusses how sparsity in the matrices occurring in Hartree-Fock and Kohn-Sham Density Functional Theory calculations can be used to achieve more efficient storage of matrices as well as more efficient operations on them.

Place, publisher, year, edition, pages
Stockholm: KTH, 2007. xi, 56 p.
Series
Trita-BIO-Report, ISSN 1654-2312 ; 2007:13
Keyword
quantum chemistry, fast multipole method, density matrix purification, sparse matrices
National Category
Theoretical Chemistry
Identifiers
urn:nbn:se:kth:diva-4561 (URN)978-91-7178-797-2 (ISBN)
Public defence
2007-12-12, FA32, Albanova, Roslagstullsbacken 21, 106 91 Stockholm, 13:00
Opponent
Supervisors
Note
QC 20100817Available from: 2007-12-04 Created: 2007-12-04 Last updated: 2010-08-17Bibliographically approved

Open Access in DiVA

No full text

Other links

Publisher's full textScopusWiley Online Library

Authority records BETA

Luo, Yi

Search in DiVA

By author/editor
Bondesson, LabanRudberg, EliasLuo, YiSalek, Pawel
By organisation
Theoretical Chemistry
In the same journal
Journal of Computational Chemistry
Theoretical Chemistry

Search outside of DiVA

GoogleGoogle Scholar

doi
urn-nbn

Altmetric score

doi
urn-nbn
Total: 150 hits
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • harvard1
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf