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Last Update:2021/03/06
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Apacha License version 2
利用環境 | Unix/Linux |
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現在アプリ掲載数323件
お問合せ / アプリ掲載依頼A package including patches and scripts for adding transition-state calculation to the first-principles calculation application VASP. This package adds new functions to VASP such as calculation of reaction paths, transition-state structures, and rate constants, as well as a set of scripts for setting up calculations and analyzing results. A program for the Bader analysis for atomic charge assignment is also included.
利用環境 | Unix/Linux |
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関連アプリ | |
関連キーワード |