Geometric bias for CALYPSO search

[Gaurav Joshi]

Dear experts,

I am using Calypso for a global minimum search of a cluster corresponding to a molecular formula. However, I intend to restrict the search to a specific space with predefined initial geometric biases.

For example, I want to search for a global minimum structure corresponding to a formula of B10S2N5H3, but I want Calypso to search for all those combinations where the three hydrogen are connected to boron instead of looking for all the combinations. This will reduce the search space and will be more useful for my current study.

Please let me know if there is a way to implement it.

Thank You 

[Pengyue gao]

Maybe, you can try the molecular structure prediction feature, in which three hydrogen atoms and one born atoms are treated as a molecular. If this is not what you want, CALYPSO can not restrict the connection of hydrogen and boron atoms.

Best Wishes,
Pengyue Gao

[296389682]

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[Gaurav Joshi]

Thank you for your prompt reply. I tried the molecular prediction feature using Gaussian09 software. Please see below a trial example of C2B10 H12. The submission of the mentioned file generates a structure with the same formula but gives no coordinates to C2B10H10; only two hydrogens are getting the coordinates. I have never used the molecular structure feature before, and the example in the manual is with Siesta software.

Can you please help me in resolving this issue?

[Shahzad Khan]

Thanks for confirmation.

Dear Sir

Kindly let me know, Does the CALYPSO work with Gaussian09 software in windows? 

Thanks

Shahzad

On Mon, Nov 13, 2023 at 4:42 PM '296389682' via CALYPSO <Calyp...@googlegroups.com> wrote:

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[Gaurav Joshi]

I tried taking the CH molecule as a rigid molecular unit in the above exercise. I want Calypso to vary B10H10 but take CH as a fragment that binds to B10H10 in different predicted structures.

[Pengyue Gao]

Besides CH molecule, other atoms should be treated as the molecule with only one atoms  and written in the MOL file.  CALYPSO cannot set the connections of B10H10 and CH.

---- Replied Message ----

From	Gaurav Joshi<gauravjo...@gmail.com>
Date	11/13/2023 20:41
To	CALYPSO<Calyp...@googlegroups.com>
Subject	[CALYPSO] Re: Geometric bias for CALYPSO search

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