Multiwfn forum / Quantum Chemistry

Theoretical calculation at high pressures with xp-pcm model

dummy@example.com (Driss) — Fri, 30 Aug 2024 18:04:50 +0000

Dear Dr. Tian,

Is there a simple program or script to perform theoretical calculations at high pressures using the XP-PCM model?

Thank you.

A question regarding topological descriptors

dummy@example.com (saeed_E) — Tue, 20 Aug 2024 18:15:32 +0000

Dear Tian,
Thank you very much.

Sincerely,
Saeed

Display D*h point group along the x-axis on .fchk file Gaussian16

dummy@example.com (Burak) — Thu, 15 Aug 2024 23:16:45 +0000

Awesome!! Thank you so much for your responsiveness and help!

Burak

Convergence Criterion Gaussian 16 C01 question

dummy@example.com (sobereva) — Sat, 10 Aug 2024 20:18:23 +0000

If you just need to obtain electronic energy at a given structure, scf=conver=6 is acceptable for DFT calculation. Because when convergence threshold is reached in this case, usually energy has converged to <1E-7, which is fine enough.

PS: My given name is Tian

Small-core, Medium-core, or large-core. Which one and how?

dummy@example.com (saeed_E) — Fri, 09 Aug 2024 08:14:54 +0000

Dear Tian,
Too many thanks for your kind attention to guide me with your perfect and very valuable comments.

Sincerely,
Saeed

Multiwfn does not recognize atom types

dummy@example.com (sobereva) — Sat, 03 Aug 2024 15:41:29 +0000

Please check the input files for EDA-FF analysis to make clear which atom type is assigned for this atom. Multiwfn load atom types from your input file.

Are fragments need to be explicitly defined for DFT-SAPT?

dummy@example.com (saeed_E) — Fri, 02 Aug 2024 14:37:58 +0000

Dear Tian,
Thank you very very much, my nice friend.

Sincerely,
Saeed

Calculation level for obtaining DFT_Grac_Shift

dummy@example.com (saeed_E) — Thu, 01 Aug 2024 21:26:54 +0000

Thank you very much.

Locally Excited vs Charge transfer states

dummy@example.com (sobereva) — Wed, 31 Jul 2024 15:37:29 +0000

Sorry I am not expert in photocatalyst, I can hardly provide useful opinion.

Psi4 Scratch folder would not be emptied. Why?

dummy@example.com (saeed_E) — Sun, 28 Jul 2024 18:41:35 +0000

Dear Tian,
Thank you very very much for your kind attention, my nice friend.

Sincerely,
Saeed

The input Orca file is immediately terminated with error

dummy@example.com (saeed_E) — Thu, 25 Jul 2024 18:37:33 +0000

Many many thanks for your perfect comments and valuable guidance.

Saeed

ELF, LOL, laplacian

dummy@example.com (sobereva) — Thu, 25 Jul 2024 13:08:32 +0000

See
(1) "The ELF Topological Analysis Contribution to Conceptual Chemistry and Phenomenological Models" in book "The Quantum Theory of Atoms in Molecules: From Solid State to DNA and Drug Design"
(2) Struct Bond (2016) 170: 213–248
My work "Revealing Molecular Electronic Structure via Analysis of Valence Electron Density" (http://www.whxb.pku.edu.cn/EN/10.3866/PKU.WHXB201709252) also contains application example of topology analysis of ELF.

How to augment Def2 series with "aug" prefix?

dummy@example.com (saeed_E) — Tue, 23 Jul 2024 18:33:54 +0000

Dear Tian,
Many many thanks for your highly valuable guidance and comments. Now, I am going to center on your blog.

Sincerely,
Saeed

About Orca

dummy@example.com (saeed_E) — Mon, 22 Jul 2024 19:25:17 +0000

Dear Tian,
Too many thanks for your highly kind attention and prompt reply, my nice friend.
Unfortunately, for a while, I have no access to the Orca forum "https://orcaforum.kofo.mpg.de" even using the VPN! What is your opinion about my problem? Do you have access to this forum? If so, do you access normally or through using VPN?

I know that at the end of this month, the new version of Orca, Orca 6, would be released and, very unfortunately, I could not download it. Can you, by anyway you find appropriate, upload the download link on a virtual server (for instance) so I can download it?

Sincerely yours,
Saeed

Question about units of first hyperpolarizability?

dummy@example.com (sobereva) — Wed, 17 Jul 2024 13:24:53 +0000

Please check http://openmopac.net/manual/polarizability.html