Multiwfn forum

saeed_E

Member

Registered: 2019-12-21

Posts: 311

Molclus using for cluster optimization

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

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 2,011

Website

Re: Molclus using for cluster optimization

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

saeed_E

Member

Registered: 2019-12-21

Posts: 311

Re: Molclus using for cluster optimization

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