QST2 calculation: Difference between revisions
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New page: == Introduction == A QST2 job consist in providing two input structures, for instance two minimums on either side of the assumed TS structure, to the program. These two structures will the... |
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== Introduction == | == Introduction == | ||
A QST2 job consist in providing two input structures, for instance two minimums on either side of the assumed TS structure, to the program. These two structures will then guide the algorithm when searching for the TS | A QST2 job consist in providing two input structures, for instance two minimums on either side of the assumed TS structure, to the program. These two structures will then guide the algorithm when searching for the TS | ||
Latest revision as of 13:27, 29 July 2009
go back to Main Page, Computational Resources, Computational Codes, GAUSSIAN
Introduction[edit]
A QST2 job consist in providing two input structures, for instance two minimums on either side of the assumed TS structure, to the program. These two structures will then guide the algorithm when searching for the TS
An input example[edit]