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Linear molecule optimization #215

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valievrashid opened this issue Nov 13, 2020 · 2 comments
Open

Linear molecule optimization #215

valievrashid opened this issue Nov 13, 2020 · 2 comments

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@valievrashid
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valievrashid commented Nov 13, 2020

Hello!
I tried to optimize the linear molecule (three atomic molecule). But I found this error message:
ERROR: EXCEPTION RAISED: dsyev/pdsyevd failed in Matrix.


I tried to use the explicit bond, too. But it didn't help.

  • Explicit bond pair added between 0 and 2

  • Explicit bond pair added between 0 and 1

  • Explicit bond pair added between 1 and 2

  • Added 3 bonds between the non-bonded atoms
    o Connectivitiy analysis
    bond: 0 1 bond length 2.5511 bohr
    bond: 0 2 bond length 5.1023 bohr
    bond: 1 2 bond length 2.5511 bohr
    Can you explain what is a problem?

@sharcdyn
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I solved it by using cartesian ("internal" : false). At least it works for me

@valievrashid
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I solved it by using cartesian ("internal" : false). At least it works for me

Yes, it works for me, too! Thank you!

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