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type: Database
acceptance date: 2018-05-16
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comment: Zasób zawiera pliki związane z zadaniami dotyczącymi obliczeń energii oddziaływania w pakiecie Gamess.\nBaza danych zawiera pełne pliki wejściowe i wyjściowe. Opis bazy danych znajduje si w pliku Gamess_PL.docx.
creation year: 2018
description: W udostępnianym zasobie znajdują się informacje na temat sposobów obliczania całkowitej energii oddziaływania w pakiecie Gamess. 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.
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language: Polski
number of records: 102
place of creation: Wrocław
scientific discipline: dziedzina nauk chemicznych (2011)
software: Gamess
title: Obliczanie energii oddziaływania przy użyciu pakietu Gamess

RelatedLinkInfo
name: Podręcznik użytkownika pakietu Gamess
uri: http://www.msg.ameslab.gov/gamess/GAMESS_Manual/input.pdf

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RelatedLinkInfo
name: Strona domowa programu Gamess
uri: http://www.msg.ameslab.gov/gamess/index.html

RelatedLinkInfo
name: Portal zawierający definicje baz funkcyjnych
uri: https://bse.pnl.gov/bse/portal

KeywordInfo
name: energia oddziaływania
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name: Politechnika Wrocławska

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name: energia oddziaływania międzycząsteczkowego
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