× 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 :)

basis set problem

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6 years 2 months ago - 6 years 2 months ago #97 by Ziaei
Replied by Ziaei on topic basis set problem
Dear Dr. Kallay,

I also tested it with the provided mrcc.binaries but the problem still persists !
By setting aug-TZ or aug-QZ the program starts to take huge amount of disk space,
some GB !
Please find attached the input and output files :
The error is basically :
************************ 2014-12-17 13:04:00 *********************
Error at the termination of mrcc.
**********************************************************************

File Attachment:

File Name: Files.tar.gz
File Size:3 KB



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

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6 years 2 months ago #98 by kallay
Replied by kallay on topic basis set problem
Dear Vafa,
You seem to have modified an input file for a test job from the MTEST directory. Please note that in that case you should remove keyword test from the input file, otherwise the program will compare the test energy specified by keyword test and the calculated energy and exits with an error massage if they are different.
In the TZ and QZ basis sets you have several hundreds of basis functions, so the scratch file containing the integrals require a couple of GB disk space, it is not a problem.

Best regards,
Mihaly Kallay
The following user(s) said Thank You: Ziaei

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6 years 2 months ago - 6 years 2 months ago #99 by Ziaei
Replied by Ziaei on topic basis set problem
Dear Dr. Kallay

"you should remove keyword test"
That was exactly the problem, now it works properly.

One more question :
How can i perform multi-reference calculations for excited states and geometry optimization in excited states at multi reference level of theory ?

I am a bit confused since all the provided examples are single reference calculations in contrary to the name of the program which is multi- reference CC !

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

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6 years 2 months ago #102 by kallay
Replied by kallay on topic basis set problem
Dear Vafa,
To calculate excitation energies with multi-reference methods you only need to define the active space with keywords nactv, nacto, or active (see the description of keywords nactv, nacto, and active in the mrcc manual), otherwise the input file is the same as for a single-reference calculation.

The geometry optimization is more complicated because it does not work in standalone mode, but mrcc should be used together with Cfour our Columbus.
With Cfour you should prepare a Cfour input file for a normal CCSD geometry
optimization including the following keywords:

CC_PROGRAM=MRCC
INPUT_MRCC=OFF

Then you should also prepare an mrcc input file including also the
specification of the active space. E.g.:

iface=cfour
mem=1000MB
calc=CCSD
nsing=2
dens=2
nactv=2
nacto=2

Then you should run cfour.

Best regards,
Mihaly Kallay

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