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#1 2024-01-28 22:49:17
- saeed_E
- Member
- Registered: 2019-12-21
- Posts: 158
Geometry optimization along IRC
Dear Tian,
Is geometry optimization performed at any point along IRC calculation? In other words, is the structure found for ith point along IRC profile partly/fully optimized?
Sincerely,
Saeed
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#2 2024-01-29 16:19:37
Re: Geometry optimization along IRC
No. The geometries generated in IRC task is not optimized. There are many IRC algorithms, see article titled "Finding minima, transition states, and following reaction pathways on ab initio potential energy surfaces" for review.
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#3 2024-01-29 19:18:14
- saeed_E
- Member
- Registered: 2019-12-21
- Posts: 158
Re: Geometry optimization along IRC
Dear Tian,
Many thanks for your valuable comments and introducing an informative article.
Sincerely,
Saeed
Last edited by saeed_E (2024-01-29 19:18:35)
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