× If you have problems during the execution of MRCC, please attach the output with an adequate description of your case as well as the followings:
  • the way mrcc was invoked
  • the way build.mrcc was invoked
  • the output of build.mrcc
  • compiler version (for example: ifort -V, gfortran -v)
  • blas/lapack versions
  • as well as gcc and glibc versions

This information really helps us during troubleshooting :)

Geometry problem in optimization

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1 year 1 month ago #582 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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1 year 1 month ago #583 by jcsontos
Hi,
could you attach your MINP file.
Best,
Jozsef

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1 year 1 month ago #584 by rayxalapa
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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1 year 1 month ago #587 by jcsontos
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:

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