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Geometry problem in optimization

rayxalapa
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6 years 5 months ago #582 by rayxalapa

Geometry problem in optimization was created by rayxalapa

When gopt is set with geometry=xyz this problem occur

gopt is on: full
Unknown atomic symbol0 C 0 0 0!

thanks in advance

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jcsontos
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6 years 5 months ago #583 by jcsontos

Replied by jcsontos on topic Geometry problem in optimization

Hi,
could you attach your MINP file.
Best,
Jozsef

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rayxalapa
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6 years 5 months ago #584 by rayxalapa

Replied by rayxalapa on topic Geometry problem in optimization

Thanks, here is the MINP

basis=cc-pVTZ
calc=CCSD
mem=7500MB
nacto=0
nactv=0
ccprog=mrcc
scfiguess=core
mult=1
gopt=full

unit=bohr
geom=xyz
5

C 0 0 0
H 1.189176 1.681748 0
H 1.189176 -1.681748 0
H -1.189176 0 -1.681748
H -1.189176 0 1.681748

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jcsontos
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6 years 5 months ago #587 by jcsontos

Replied by jcsontos on topic Geometry problem in optimization

Hi,

your input works just fine with the latest mrcc version, I attached the output.
Please, try to upgrade to the latest version.

Best,
Jozsef

Attachments:

out.txt

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Geometry problem in optimization

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