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| rdf:type
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| Description
| - Tento článek se zabývá kvantově chemickými aplikacemi, v nichž elektronický stav studovaného systému je degenerovaný nebo kvazidegenerovaný. V chemii tato situace nastává v problémech, kde je třeba na stejném základě popsat větší část povrchu potenciální energie. Běžně používané přístupy, jako Moller-Plessetova metoda, konfigurační interakce, CCSD metoda, nebo DFT mohou v takových případech selhat. Místo nich je doporučována multireferenční metoda spřažených klastrů (MRCC). Je uveden přehled různých MRCC metod, s popisem jejich hlavních vlastností, kladů a záporů. Speciální problémy MRCC metod, size extenzivita a problém intruder stavu je diskutován. Je prezentována varianta MRCC metody založena na Brillouin-Wignerove rezolventě. Několik aplikací demonstruje výkon metody a její užitečnost v chemických aplikacích. (cs)
- 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.
- 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. (en)
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| Title
| - Multireference coupled cluster method based on the Brillouin-Wigner perturbation theory
- Multireferenční metoda spřažených klastrů založená na Brillouin-Wignerově poruchové teorii (cs)
- Multireference coupled cluster method based on the Brillouin-Wigner perturbation theory (en)
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| skos:prefLabel
| - Multireference coupled cluster method based on the Brillouin-Wigner perturbation theory
- Multireferenční metoda spřažených klastrů založená na Brillouin-Wignerově poruchové teorii (cs)
- Multireference coupled cluster method based on the Brillouin-Wigner perturbation theory (en)
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| skos:notation
| - RIV/61388955:_____/05:00021954!RIV06-AV0-61388955
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| http://linked.open.../vavai/riv/strany
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| http://linked.open...avai/riv/aktivita
| |
| http://linked.open...avai/riv/aktivity
| - P(1ET400400413), P(GA203/04/0425), P(IAA4040401), P(KSK4040110), P(OC D23.001), Z(AV0Z40400503)
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| http://linked.open...vai/riv/dodaniDat
| |
| http://linked.open...aciTvurceVysledku
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| http://linked.open.../riv/druhVysledku
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| http://linked.open...iv/duvernostUdaju
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| http://linked.open...titaPredkladatele
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| http://linked.open...dnocenehoVysledku
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| http://linked.open...ai/riv/idVysledku
| - RIV/61388955:_____/05:00021954
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| http://linked.open...riv/jazykVysledku
| |
| http://linked.open.../riv/klicovaSlova
| - quantum chemical aaplications; MR CC; physical chemistry (en)
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| http://linked.open.../riv/klicoveSlovo
| |
| http://linked.open...ontrolniKodProRIV
| |
| http://linked.open...i/riv/mistoVydani
| |
| http://linked.open...i/riv/nazevZdroje
| - Theory and Applications of Computational Chemistry
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| http://linked.open...in/vavai/riv/obor
| |
| http://linked.open...ichTvurcuVysledku
| |
| http://linked.open...cetTvurcuVysledku
| |
| http://linked.open...vavai/riv/projekt
| |
| http://linked.open...UplatneniVysledku
| |
| http://linked.open...iv/tvurceVysledku
| - Pittner, Jiří
- Čársky, Petr
- Hubač, I.
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| http://linked.open...n/vavai/riv/zamer
| |
| number of pages
| |
| http://purl.org/ne...btex#hasPublisher
| |
| https://schema.org/isbn
| |
| is http://linked.open...avai/riv/vysledek
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