http://id.e-science.pl/records/11297
type: Database
acceptance date: 2018-05-16
author info: AuthorInfo
  affiliation: http://id.e-science.pl/vocab/unit/1
  author: http://id.e-science.pl/vocab/person/814
  position: 1
collection: http://id.e-science.pl/vocab/collection/9
collection: http://id.e-science.pl/vocab/collection/1
comment: Zasób zawiera pliki związane z zadaniami dotyczącymi obliczeń energii oddziaływania w pakiecie Gaussian.\nZe względu na warunki licencji programu Gaussian baza danych zawiera jedynie w przypadku dimeru HCN (HCN_dimer-interaction_energy-MP2-6-311++G_d,p-Gaussian*.log) pełne, przykładowe pliki wynikowe. Dodatkowo zostały usunięte z nich wszelkie informacje dotyczące czasu obliczeń oraz wykorzystanych zasobów. We wszystkich pozostałych przypadkach pliki wynikowe zawierają jedynie wartości energii oddziaływania, lub całkowitych energii elektronowych niezbędnych do jej uzyskania. Opis bazy danych znajduje si w pliku Gausian_PL.docx.
creation year: 2018
description: W udostępnianym zasobie znajdują się informacje na temat sposobów obliczania całkowitej energii oddziaływania w pakiecie Gaussian. Krótki skrypt wprowadzający pojęcie energii oddziaływania, oraz opisujący strukturę plików wsadowych i wynikowych, zilustrowany został licznymi przykładami obliczeń. Są to obliczenia energii oddziaływania kompleksów molekularnych związanych międzycząsteczkowym wiązaniem wodorowym.
destination group: studenci
destination group: uczniowie
destination group: naukowcy
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harmful content: false
language: Polski
number of records: 290
place of creation: Wrocław
scientific discipline: dziedzina nauk chemicznych (2011)
software: Gaussian
title: Obliczanie energii oddziaływania przy użyciu pakietu Gaussian

KeywordInfo
name: procedura równoważenia bazowego
uri: http://id.e-science.pl/vocab/kv/4056

KeywordInfo
name: obliczenia CCSD
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name: błąd superpozycji bazy
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KeywordInfo
name: DFT
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KeywordInfo
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KeywordInfo
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KeywordInfo
name: energia oddziaływania
uri: http://plwordnet.pwr.wroc.pl/wordnet/synset/405214

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name: Krótka informacja na temat stosowania metod DFT w pakiecie Gaussian
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