× 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

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basis set problem

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6 years 2 months ago #91 by Ziaei
basis set problem was created by Ziaei
Dear all,

By using aug- basis sets the mrcc program starts to behave strangely and it becomes even worse
if setting aug-cc-pVTZ and higher as basis set.
All other basis sets are fine.

I used the mtest script.
Intel(R) Fortran Intel(R) 64 Compiler XE for applications running on Intel(R) 64, Version 14.0.2.144 Build 20140120
gcc version 4.4.3 (Ubuntu 4.4.3-4ubuntu5.1)

Bests
Vafa

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6 years 2 months ago #92 by kallay
Replied by kallay on topic basis set problem
Could you please post an input file?

Best regards,
Mihaly Kallay

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6 years 2 months ago - 6 years 2 months ago #93 by Ziaei
Replied by Ziaei on topic basis set problem
Dear Dr. Kallay,

This was my input file :

# CCSD(T) calculation for allene with aug-cc-pVTZ basis
basis=aug-cc-pVTZ
calc=CCSD(T)
mem=1000MB

test=-116.314283638635

geom=xyz
7

C 0.00000 0.00000 0.00000
C 0.00000 0.00000 -1.30116
C 0.00000 0.00000 1.30116
H -0.65551 -0.65551 -1.86483
H 0.65551 0.65551 -1.86483
H -0.65551 0.65551 1.86483
H 0.65551 -0.65551 1.86483


By the way i have no idea why i can not attach any thing here, i press the add, insert and submit button, but no attachments are visible in my post !

Bests
Vafa
Last edit: 6 years 2 months ago by Ziaei.

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6 years 2 months ago #94 by mrccuser
Replied by mrccuser on topic basis set problem
This is just an attempt to reproduce your attachment issue.
Attachments:

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6 years 2 months ago #95 by kallay
Replied by kallay on topic basis set problem
Dear Vafa,
I have tested but I cannot see any problem with your job.
Probably this is a compiler issue, the program has not been tested with that compiler version. Please download the binaries from our homepage, those should work..

Best regards,
Mihaly Kallay

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6 years 2 months ago #96 by mrccuser
Replied by mrccuser on topic basis set problem
Dear Vafa,

I could not confirm your issue with the attachments. I think you tried to attach files whose type is not recognized, not allowed. Please note that for security reasons only a handful of extensions are allowed; see (www.mrcc.hu/index.php/support)

"Allowed extensions for images and attachments are jpg, jpeg, gif, png and txt, rtf, pdf, zip, tar.gz, tgz, tar.bz2, respectively."

If this was the problem you should have seen a notice like
"Failed to upload file '...': You need to use an allowed file extension (for images: jpg, jpeg, gif, png and other files: txt, rtf, pdf, zip, tar.gz, tgz, tar.bz2)." in your browser. What kind of browser do you use?

Sincerely,
Jozsef Csontos

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