The direct inversion in the iterative subspace (DIIS) 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.

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

FAMULARI, ANTONINO;
2001

Abstract

The direct inversion in the iterative subspace (DIIS) 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.
BSSE; Direct inversion in the iterative subspace; Intermolecular interactions; Self Consistent Field for Molecular Interactions
File in questo prodotto:
File Dimensione Formato  
DIIS.pdf

Accesso riservato

: Post-Print (DRAFT o Author’s Accepted Manuscript-AAM)
Dimensione 136.62 kB
Formato Adobe PDF
136.62 kB Adobe PDF   Visualizza/Apri

I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.

Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/11311/667733
Citazioni
  • ???jsp.display-item.citation.pmc??? ND
  • Scopus 7
  • ???jsp.display-item.citation.isi??? 6
social impact