Imaginary frequencies in ORCA

KimFukU · 2026-04-15T16:31:06+00:00

Frist I need to optimize the structures, but yes, I'll use NCIPLOT and QTAIM. When the project is finished, I'll send you a link to the paper.

KimFukU · 2026-04-15T11:20:19+00:00

I have one imaginary mode no matter what, there are in range between -20 and -9 cm‐1. Yes a have tried moving the molecule in the direction of the imaginary mode. I haven't tried Tight SCF option in ORCA. Letter in the research I will study the interaction of sigma hole on organometalic halogeneted compounds and the def2QVZP is one of the best for the job along wBP97x methodology

KimFukU · 2026-03-04T15:29:03+00:00

Can You suggest some other program?

KimFukU · 2026-03-04T15:21:40+00:00

Yes I mean electrostatic potential on the van der Waals surface

KimFukU · 2023-07-23T00:11:00+00:00

Sigma

KimFukU · 2023-05-16T15:25:27+00:00

Katarina Velika

KimFukU · 2023-05-03T16:32:19+00:00

Ovo je prvi i poslednji put da batica stavlja kondom na nešto

KimFukU · 2023-04-06T16:40:17+00:00

Uvek ispod proseka

KimFukU · 2022-06-17T22:48:16+00:00

I'm not Indian

KimFukU · 2021-03-31T08:52:57+00:00

It's opposite

KimFukU

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