Optimization problems

[yanzhao lu]

Dear Dirac experts,

Professor, I would like to ask you about optimization in DIRAC. When doing structure optimization with DIRAC, the RnH2 molecule could have been calculated using D2h but it doesn't work, whereas it does when using C2v why? The output file is attached.

[Ilias Miroslav]

Hello,

DIRAC                                                                                              

rnfh MOLECULE                                                                                      

rnfh:EMSL BASIS SET LIBRARY RECP                                                                    

C   2              A                                                                                

      86.    1                                                                                      

Rn     0.0000000     0.00000000    0.00000000      

you have to specify D2h symmetry into your mol input to have the geometry optimization running properly.

Miro

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From: dirac...@googlegroups.com <dirac...@googlegroups.com> on behalf of yanzhao lu <luyanz...@gmail.com>
Sent: Saturday, October 28, 2023 6:12
To: dirac-users <dirac...@googlegroups.com>
Subject: [dirac-users] Optimization problems

 

Dear Dirac experts,

Professor, I would like to ask you about optimization in DIRAC. When doing structure optimization with DIRAC, the RnH2 molecule could have been calculated using D2h but it doesn't work, whereas it does when using C2v why? The output file is attached.

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[Visscher, L. (Luuk)]

Dear Yanzhao,

This is a bug in the geometry optimizer (can not handle lowering of symmetry when determining a numerical gradient after an automatically detected starting symmetry). 

In this case it is actually quicker to just run a few distances and do a fit to determine the minimum.

best regards,

Luuk

On Oct 28, 2023, at 6:12 AM, yanzhao lu <luyanz...@gmail.com> wrote:

Dear Dirac experts,

Professor, I would like to ask you about optimization in DIRAC. When doing structure optimization with DIRAC, the RnH2 molecule could have been calculated using D2h but it doesn't work, whereas it does when using C2v why? The output file is attached.

--
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To unsubscribe from this group and stop receiving emails from it, send an email to dirac-users...@googlegroups.com.
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