HIGHACCTC

High-accuracy models in theoretical chemistry

Coordinatore	more Spiacenti, non ci sono informazioni su questo coordinatore. Contattare Fabio per maggiori infomrazioni, grazie.
Nazionalità Coordinatore	Non specificata
Totale costo	500˙000 €
EC contributo	500˙000 €
Programma	FP7-IDEAS-ERC Specific programme: "Ideas" implementing the Seventh Framework Programme of the European Community for research, technological development and demonstration activities (2007 to 2013)
Code Call	ERC-20
Anno di inizio	2008
Periodo (anno-mese-giorno)	2008-07-01   -   2013-06-30

 Partecipanti

#	participant	country	role	EC contrib. [€]
1	BUDAPESTI MUSZAKI ES GAZDASAGTUDOMANYI EGYETEM  Organization address address: MUEGYETEM RAKPART 3 city: BUDAPEST postcode: 1111 contact info Titolo: Dr. Nome: Mihály Cognome: Kállay Email: send email Telefono: -4633029 Fax: -4633732	HU (BUDAPEST)	hostInstitution	0.00
2	BUDAPESTI MUSZAKI ES GAZDASAGTUDOMANYI EGYETEM  Organization address address: MUEGYETEM RAKPART 3 city: BUDAPEST postcode: 1111 contact info Titolo: Ms. Nome: Zita Cognome: Szoó Email: send email Telefono: +36 1 4631507 Fax: +36 1 4633041	HU (BUDAPEST)	hostInstitution	0.00

Mappa

 Word cloud

Esplora la "nuvola delle parole (Word Cloud) per avere un'idea di massima del progetto.

 Obiettivo del progetto (Objective)

'Even today, quantum chemical calculations with experimental accuracy are only feasible for small molecules. This statement is especially true if the considered molecule is far from the equilibrium structure, where the overwhelming majority of quantum chemical models break down. The main purpose of this proposal is to develop new quantum chemical methods that are applicable to at least medium-sized molecules and simultaneously provide results sufficiently close to the experimental data and are capable of describing entire potential energy surfaces. The accuracy goal will be achieved through the reduction of the computational cost of high-precision quantum chemical calculations, which are currently practical for molecules of up to 15 atoms. The cost reduction will be accomplished principally by decreasing the number of numerical parameters to be optimized without sacrificing accuracy. To this end, the negligible parameters will be identified and dropped by adopting the corresponding techniques of computer science. The correct behavior of the models for distorted structures will be ensured by developing new approaches that use a linear combination of functions rather than a single function as a starting point for the description of electronic states. Since the programming work associated with the implementation of the proposed schemes is very complex, the project will rely on the automated programming tools previously developed by the proposer. In addition to the outlined challenging tasks, the proposal aims to implement several more straightforward objectives. In particular, the high-accuracy calculations will be extended to molecular properties that are presently not available. Furthermore, the developed methods will be applied to real-life problems, especially in the field of spectroscopy and atmospheric chemistry.'