Multireferenční metoda spřažených klastrů založená na Brillouin-Wignerově poruchové teorii

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388955%3A_____%2F05%3A00021954" target="_blank" >RIV/61388955:_____/05:00021954 - isvavai.cz</a>

Výsledek na webu

—

DOI - Digital Object Identifier

—

Jazyk výsledku

angličtina

Název v původním jazyce

Multireference coupled cluster method based on the Brillouin-Wigner perturbation theory

Popis výsledku v původním jazyce

This chapter deals with quantum chemical applications in which the electronic state of the system treated is degenerate or quasidegenerate. In chemistry this situation occurs in problems in which an accurate description of a large part of the potential energy surface is required to be treated on the same footing. Commonly used approaches such as the Moller-Plesset theory, configuration interaction, coupled cluster methods CCSD and CCSD(T), or DFT may fail in such cases. Instead, the multireference coupled cluster (MR CC)approach is recommended as the method of choice. A survey of MR CC methods of different kind is given, with a brief description of their main features, merits and drawbacks. Special problems of the MR CC methods, size extensively and the intruder state problems, are discussed. A variant of the MR CC theory, based on the Brillouin-Wigner type resolvent, is presented. A few applications demonstrate its performance and utility in practical chemical applications.

Název v anglickém jazyce

Multireference coupled cluster method based on the Brillouin-Wigner perturbation theory

Popis výsledku anglicky

This chapter deals with quantum chemical applications in which the electronic state of the system treated is degenerate or quasidegenerate. In chemistry this situation occurs in problems in which an accurate description of a large part of the potential energy surface is required to be treated on the same footing. Commonly used approaches such as the Moller-Plesset theory, configuration interaction, coupled cluster methods CCSD and CCSD(T), or DFT may fail in such cases. Instead, the multireference coupled cluster (MR CC)approach is recommended as the method of choice. A survey of MR CC methods of different kind is given, with a brief description of their main features, merits and drawbacks. Special problems of the MR CC methods, size extensively and the intruder state problems, are discussed. A variant of the MR CC theory, based on the Brillouin-Wigner type resolvent, is presented. A few applications demonstrate its performance and utility in practical chemical applications.

Druh

C - Kapitola v odborné knize

CEP obor

CF - Fyzikální chemie a teoretická chemie

OECD FORD obor

—

Projekt

Výsledek vznikl pri realizaci vícero projektů. Více informací v záložce Projekty.

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>Z - Vyzkumny zamer (s odkazem do CEZ)

Rok uplatnění

2005

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název knihy nebo sborníku

Theory and Applications of Computational Chemistry

ISBN

0-444-51904-1

Počet stran výsledku

17

Strana od-do

465-481

Počet stran knihy

—

Název nakladatele

Elsevier

Místo vydání

Amsterdam

Kód UT WoS kapitoly

—