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Basis set dependence of solute-solvent interaction energy of benzene in water: a HF/DFT study
KTH, Skolan för bioteknologi (BIO), Teoretisk kemi.
KTH, Skolan för bioteknologi (BIO), Teoretisk kemi.
KTH, Skolan för bioteknologi (BIO), Teoretisk kemi.ORCID-id: 0000-0003-0007-0394
KTH, Skolan för bioteknologi (BIO), Teoretisk kemi.
2008 (Engelska)Ingår i: Journal of Computational Chemistry, ISSN 0192-8651, E-ISSN 1096-987X, Vol. 29, nr 11, s. 1725-1732Artikel i tidskrift (Refereegranskat) 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.

Ort, förlag, år, upplaga, sidor
2008. Vol. 29, nr 11, s. 1725-1732
Nyckelord [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
Nationell ämneskategori
Teoretisk kemi
Identifikatorer
URN: urn:nbn:se:kth:diva-7742DOI: 10.1002/jcc.20930ISI: 000258358100003Scopus ID: 2-s2.0-47149098003OAI: oai:DiVA.org:kth-7742DiVA, id: diva2:12859
Anmärkning
QC 20100817. Uppdaterad från Submitted till Published 20100817.Tillgänglig från: 2007-12-04 Skapad: 2007-12-04 Senast uppdaterad: 2017-12-14Bibliografiskt granskad
Ingår i avhandling
1. Quantum Chemistry for Large Systems
Öppna denna publikation i ny flik eller fönster >>Quantum Chemistry for Large Systems
2007 (Engelska)Doktorsavhandling, sammanläggning (Övrigt vetenskapligt)
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.

Ort, förlag, år, upplaga, sidor
Stockholm: KTH, 2007. s. xi, 56
Serie
Trita-BIO-Report, ISSN 1654-2312 ; 2007:13
Nyckelord
quantum chemistry, fast multipole method, density matrix purification, sparse matrices
Nationell ämneskategori
Teoretisk kemi
Identifikatorer
urn:nbn:se:kth:diva-4561 (URN)978-91-7178-797-2 (ISBN)
Disputation
2007-12-12, FA32, Albanova, Roslagstullsbacken 21, 106 91 Stockholm, 13:00
Opponent
Handledare
Anmärkning
QC 20100817Tillgänglig från: 2007-12-04 Skapad: 2007-12-04 Senast uppdaterad: 2010-08-17Bibliografiskt granskad

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