The calculation of intermolecular interaction energies

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F11%3A00360721" target="_blank" >RIV/61388963:_____/11:00360721 - isvavai.cz</a>

Výsledek na webu

<a href="http://dx.doi.org/10.1039/c1pc90005f" target="_blank" >http://dx.doi.org/10.1039/c1pc90005f</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1039/c1pc90005f" target="_blank" >10.1039/c1pc90005f</a>

Jazyk výsledku

angličtina

Název v původním jazyce

The calculation of intermolecular interaction energies

Popis výsledku v původním jazyce

All life on our earth can be viewed as an application of supramolecular chemistry, with noncovalent interactions playing a central role. The knowledge of total interaction energies as well as their components is topical for understanding the nature of these interactions and, in a broader sense, also for understanding the nature of stabilization of noncovalent systems like biomacromolecules. Accurate data on interaction energies can only be obtained from coupled-cluster with single and double and perturbative triple excitations (CCSD(T)) calculations performed with extended basis sets. The CCSDD(T) calculations thus provide benchmark data which can be used for testing and/or parameterizing other, computationally economical techniques. In the present review the applicability and performance of various recently introduced wavefunction and density functional methods are examined in detail.

Název v anglickém jazyce

The calculation of intermolecular interaction energies

Popis výsledku anglicky

All life on our earth can be viewed as an application of supramolecular chemistry, with noncovalent interactions playing a central role. The knowledge of total interaction energies as well as their components is topical for understanding the nature of these interactions and, in a broader sense, also for understanding the nature of stabilization of noncovalent systems like biomacromolecules. Accurate data on interaction energies can only be obtained from coupled-cluster with single and double and perturbative triple excitations (CCSD(T)) calculations performed with extended basis sets. The CCSDD(T) calculations thus provide benchmark data which can be used for testing and/or parameterizing other, computationally economical techniques. In the present review the applicability and performance of various recently introduced wavefunction and density functional methods are examined in detail.

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

CF - Fyzikální chemie a teoretická chemie

OECD FORD obor

—

Projekt

<a href="/cs/project/LC512" target="_blank" >LC512: Centrum biomolekul a komplexních molekulových systémů</a><br>

Návaznosti

Z - Vyzkumny zamer (s odkazem do CEZ)

Rok uplatnění

2011

Kód důvěrnosti údajů

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

Název periodika

Annual Reports on the Progress of Chemistry C: Physical Chemistry

ISSN

0260-1826

e-ISSN

—

Svazek periodika

107

Číslo periodika v rámci svazku

—

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

21

Strana od-do

148-168

Kód UT WoS článku

—

EID výsledku v databázi Scopus

—