Multiwfn forum / Molclus using for cluster optimization

Re: Molclus using for cluster optimization

dummy@example.com (saeed_E) — Thu, 05 Jun 2025 20:21:23 +0000

Dear Tian,
Thank you very much.
I will try to read your proposed examples and, if possible, I will again ask you provided that problems are encountered.

Sincerely,
Saeed

Re: Molclus using for cluster optimization

dummy@example.com (sobereva) — Thu, 05 Jun 2025 15:03:53 +0000

Dear Saeed,

Yes, it can be easily realized via Molclus. Generally, using genmer (a tool in molclus package) to generate a batch of initial guessing complex structures, and then use molclus to invoke quantum chemistry codes to automatically calculate them (geometry optimization + high-level single point calculation) and then sort the resulting energies via isostat. Examples are given in http://bbs.keinsci.com/thread-2369-1-1.html

Best regards,

Tian

Molclus using for cluster optimization

dummy@example.com (saeed_E) — Thu, 05 Jun 2025 10:20:51 +0000

Dear Tian,
Your very nice and powerful code, Molclus, can be used to find conformers resulting from dihedral angle rotations. Can this code be used to optimize a cluster of water molecules, including 5,6,... molecules? If so, could you please let me know and provide more explanation?

Best regards,
Saeed