Application of the DIIS technique to improve the convergence properties of the SCF-MI algorithm

A  Famulari; G  Calderoni; F  Moroni; M  Raimondi; P B  Karadakov

Application of the DIIS technique to improve the convergence properties of the SCF-MI algorithm

A Famulari, G Calderoni, F Moroni, M Raimondi, P B Karadakov

Chemistry

Research output: Contribution to journal › Article › peer-review

Abstract

The direct inversion in the iterative subspace (DHS) technique of Pulay is incorporated within the self consistent field for molecular interactions (SCF-MI) algorithm. It is shown to improve significantly the convergence rate of the conventional SCF-MI iteration scheme. The implemented procedure demonstrates stability and rate of convergence similar to that of standard DIIS-based codes. Its performance is compared to that of the level-shifting technique as applied within the SCF-MI algorithm on test examples involving molecular complexes and standard basis sets. (C) 2001 Elsevier Science B.V. All rights reserved.

Original language	English
Pages (from-to)	95-99
Number of pages	5
Journal	JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
Volume	549
Publication status	Published - 6 Aug 2001

Keywords

intermolecular interactions
BSSE
self consistent field for molecular interactions direct inversion in the iterative subspace
MOLECULAR INTERACTION CALCULATIONS
EXCLUDE BSSE
OPTIMIZATION
ACCELERATION
EQUATIONS

Cite this

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title = "Application of the DIIS technique to improve the convergence properties of the SCF-MI algorithm",

abstract = "The direct inversion in the iterative subspace (DHS) technique of Pulay is incorporated within the self consistent field for molecular interactions (SCF-MI) algorithm. It is shown to improve significantly the convergence rate of the conventional SCF-MI iteration scheme. The implemented procedure demonstrates stability and rate of convergence similar to that of standard DIIS-based codes. Its performance is compared to that of the level-shifting technique as applied within the SCF-MI algorithm on test examples involving molecular complexes and standard basis sets. (C) 2001 Elsevier Science B.V. All rights reserved.",

keywords = "intermolecular interactions, BSSE, self consistent field for molecular interactions direct inversion in the iterative subspace, MOLECULAR INTERACTION CALCULATIONS, EXCLUDE BSSE, OPTIMIZATION, ACCELERATION, EQUATIONS",

author = "A Famulari and G Calderoni and F Moroni and M Raimondi and Karadakov, {P B}",

year = "2001",

month = aug,

day = "6",

language = "English",

volume = "549",

pages = "95--99",

journal = "JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM",

issn = "0166-1280",

publisher = "Elsevier",

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TY - JOUR

T1 - Application of the DIIS technique to improve the convergence properties of the SCF-MI algorithm

AU - Famulari, A

AU - Calderoni, G

AU - Moroni, F

AU - Raimondi, M

AU - Karadakov, P B

PY - 2001/8/6

Y1 - 2001/8/6

N2 - The direct inversion in the iterative subspace (DHS) technique of Pulay is incorporated within the self consistent field for molecular interactions (SCF-MI) algorithm. It is shown to improve significantly the convergence rate of the conventional SCF-MI iteration scheme. The implemented procedure demonstrates stability and rate of convergence similar to that of standard DIIS-based codes. Its performance is compared to that of the level-shifting technique as applied within the SCF-MI algorithm on test examples involving molecular complexes and standard basis sets. (C) 2001 Elsevier Science B.V. All rights reserved.

AB - The direct inversion in the iterative subspace (DHS) technique of Pulay is incorporated within the self consistent field for molecular interactions (SCF-MI) algorithm. It is shown to improve significantly the convergence rate of the conventional SCF-MI iteration scheme. The implemented procedure demonstrates stability and rate of convergence similar to that of standard DIIS-based codes. Its performance is compared to that of the level-shifting technique as applied within the SCF-MI algorithm on test examples involving molecular complexes and standard basis sets. (C) 2001 Elsevier Science B.V. All rights reserved.

KW - intermolecular interactions

KW - BSSE

KW - self consistent field for molecular interactions direct inversion in the iterative subspace

KW - MOLECULAR INTERACTION CALCULATIONS

KW - EXCLUDE BSSE

KW - OPTIMIZATION

KW - ACCELERATION

KW - EQUATIONS

M3 - Article

SN - 0166-1280

VL - 549

SP - 95

EP - 99

JO - JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

JF - JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

ER -