XD: From Multipolar Model Refinement to Complete Topological Analysis. A description of the new features (Comunicazione a convegno)

Type

• Prodotto della ricerca (Classe)
• Comunicazione a convegno (Classe)

Label

• XD: From Multipolar Model Refinement to Complete Topological Analysis. A description of the new features (Comunicazione a convegno) (literal)

Anno

• 2003-01-01T00:00:00+01:00 (literal)

Alternative label

• Macchi P., Gatti C. (2003)
  XD: From Multipolar Model Refinement to Complete Topological Analysis. A description of the new features
  in ECDM-III, 3rd European Charge Density Meeting, Sønderborg, Denmark, 24-26 June 2003
  (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori

• Macchi P., Gatti C. (literal)

Pagina inizio

• O1 (literal)

Pagina fine

• O1 (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#altreInformazioni

• ECDM-III and ESF Expl. Workshop Abstract, O1. Oral lecture 45' (metà lecture fatta da Piero Macchi e l'altra metà da Carlo Gatti) (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#note

• 45’ invited lecture; first half part delivered by Piero Macchi; second part by Carlo Gatti (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#pagineTotali

• 1 (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#descrizioneSinteticaDelProdotto

• The program package XD was the result of a project by the IUCr commission on charge spin and momentum density. It was first distributed in 1995 and afterwards adopted in many laboratories devoted to X-ray charge density studies. Since then, the topological analysis of the experimental electron density has been more extensively adopted and the quantum theory of atoms in molecules has been used in many publications as the paradigm for interpreting electron density distributions. This forced to develop the program in order to allow a full topological analysis, including the mapping of atomic basins and the integration of atomic properties. For this reason, the program TOPXD was released, by combining the multipolar expanded electron density from XD and the topological analysis in the crystal performed by TOPOND. TOPXD is now fully integrated in XD, as one of its main section. Other new features are now included in the program: the integration of charges and multipole moments with the Stockholder partitioning and several new options of the XDPROP section, a fast Fourier transform peak search (XDFFT), a more complete analysis of the refined model and the availability of wave functions fitted to calculations at relativistic level (and extended up to Xe). (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni

• (a) Dipartimento di Chimica Strutturale e Stereochimica Inorganica Università di Milano, via Venezian 21 20133, Milano, Italy; (b) CNR-ISTM Istituto di Scienze e Tecnologie Molecolari via Golgi 19, 20133 Milano, Italy (literal)

Titolo

• XD: From Multipolar Model Refinement to Complete Topological Analysis. A description of the new features (literal)

Abstract

• The program package XD was the result of a project by the IUCr commission on charge spin and momentum density. It was first distributed in 1995 [ ] and afterwards adopted in many laboratories devoted to X-ray charge density studies [ ]. Since then, the topological analysis of the experimental electron density has been more extensively adopted and the quantum theory of atoms in molecules [ ] has been used in many publications as the paradigm for interpreting electron density distributions. This forced to develop the program in order to allow a full topological analysis, including the mapping of atomic basins and the integration of atomic properties. For this reason, the program TOPXD [ ] was released, by combining the multipolar expanded electron density from XD and the topological analysis in the crystal performed by TOPOND [ ]. TOPXD is now fully integrated in XD [ ], as one of its main section. Other new features are now included in the program: the integration of charges and multipole moments with the Stockholder partitioning [ ] and several new options of the XDPROP section, a fast Fourier transform peak search (XDFFT), a more complete analysis of the refined model and the availability of wave functions fitted to calculations at relativistic level (and extended up to Xe) [ ]. (literal)

Prodotto di

• Nanoingegneria chimica ab-initio: struttura, legame e proprieta' di materiali di interesse tecnologico e dinamica di nanosistemi per il controllo della loro reattivita' chimica (PM.P07.002.003) (Modulo)
• Institute of molecular science and technologies (ISTM) (Istituto)

Autore CNR

• CARLO EDOARDO GATTI (Persona)

Incoming links:

Prodotto

• Institute of molecular science and technologies (ISTM) (Istituto)
• Nanoingegneria chimica ab-initio: struttura, legame e proprieta' di materiali di interesse tecnologico e dinamica di nanosistemi per il controllo della loro reattivita' chimica (PM.P07.002.003) (Modulo)

Autore CNR di

• CARLO EDOARDO GATTI (Persona)