Multiwfn forum / Geometry optimization along IRC

Re: Geometry optimization along IRC

dummy@example.com (saeed_E) — Mon, 29 Jan 2024 19:18:14 +0000

Dear Tian,
Many thanks for your valuable comments and introducing an informative article.

Sincerely,
Saeed

Re: Geometry optimization along IRC

dummy@example.com (sobereva) — Mon, 29 Jan 2024 16:19:37 +0000

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.

Geometry optimization along IRC

dummy@example.com (saeed_E) — Sun, 28 Jan 2024 22:49:17 +0000

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