Stabilization and Structure Calculations for Noncovalent Interactions in Extended Molecular Systems Based on Wave Function and Density Functional Theories

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989592%3A15310%2F10%3A10215909" target="_blank" >RIV/61989592:15310/10:10215909 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/61388963:_____/10:00353286

Výsledek na webu

—

DOI - Digital Object Identifier

—

Jazyk výsledku

angličtina

Název v původním jazyce

Stabilization and Structure Calculations for Noncovalent Interactions in Extended Molecular Systems Based on Wave Function and Density Functional Theories

Popis výsledku v původním jazyce

More than 20 years ago, we published in Chemical Reviews a paper entitled Intermolecular Interactions between Medium-Sized Systems. Nonempirical and Empirical Calculations of Interaction Energy: Successes and Failures. The situation in calculations of noncovalent interactions at that time can be best characterized by the question we posed at the very beginning of the review: Can quantum chemistry describe vdW (van der Waals; today we call it noncovalent) interactions as successfully as covalent interactions? Our answer then was unambiguously yes. We had good reason for an optimistic yes since we presented the first coupledcluster calculations including triple excitations for a (at that time) large complex-the water dimer. We stressed the importance ofthe triple excitations for noncovalent interactions, and in the section called Prospects, we wrote that significant progress is highly desirable with beyond-SCF methods, where new, more accurate and efficient procedures are developed.

Název v anglickém jazyce

Stabilization and Structure Calculations for Noncovalent Interactions in Extended Molecular Systems Based on Wave Function and Density Functional Theories

Popis výsledku anglicky

More than 20 years ago, we published in Chemical Reviews a paper entitled Intermolecular Interactions between Medium-Sized Systems. Nonempirical and Empirical Calculations of Interaction Energy: Successes and Failures. The situation in calculations of noncovalent interactions at that time can be best characterized by the question we posed at the very beginning of the review: Can quantum chemistry describe vdW (van der Waals; today we call it noncovalent) interactions as successfully as covalent interactions? Our answer then was unambiguously yes. We had good reason for an optimistic yes since we presented the first coupledcluster calculations including triple excitations for a (at that time) large complex-the water dimer. We stressed the importance ofthe triple excitations for noncovalent interactions, and in the section called Prospects, we wrote that significant progress is highly desirable with beyond-SCF methods, where new, more accurate and efficient procedures are developed.

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

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

Rok uplatnění

2010

Kód důvěrnosti údajů

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

Název periodika

Chemical Reviews

ISSN

0009-2665

e-ISSN

—

Svazek periodika

110

Číslo periodika v rámci svazku

9

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

41

Strana od-do

—

Kód UT WoS článku

000281840400003

EID výsledku v databázi Scopus

—