Quantum-Mechanical Energy Calculations in Chemistry.

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388955%3A_____%2F01%3A54010117" target="_blank" >RIV/61388955:_____/01:54010117 - isvavai.cz</a>

Result on the web

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DOI - Digital Object Identifier

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Result language

angličtina

Original language name

Quantum-Mechanical Energy Calculations in Chemistry.

Original language description

Truncation of the one-electron basis set is, in general, the main source of error in nonempirical quantum-chemical energy calculations. Total energy estimates for infinite basis sets are needed. We use an efficient extrapolation to zero in linear dependences between total energies of atoms (H, He,Ne, Ar) and a reciprocal total number of basis-set functions; this is equivalent to the extrapolation to the infinite basis set.

Czech name

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Czech description

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Type

J_x - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)

CEP classification

CF - Physical chemistry and theoretical chemistry

OECD FORD branch

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Project

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Continuities

Z - Vyzkumny zamer (s odkazem do CEZ)

Publication year

2001

Confidentiality

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

Name of the periodical

Helvetica Chimica Acta

ISSN

0018-019X

e-ISSN

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Volume of the periodical

84

Issue of the periodical within the volume

6

Country of publishing house

CH - SWITZERLAND

Number of pages

14

Pages from-to

1328-1341

UT code for WoS article

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EID of the result in the Scopus database

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