× 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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Extremely low energy for ClOO

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6 months 3 weeks ago #1067 by lsvvvt
Extremely low energy for ClOO

Dear all,
I tried calculating the reaction energy, but I got too low energy for ClOO
PBE0/def2-QZVPPD
ClOO -> ClO + O
E(ClOO) = -12273.88 (mrcc.2020-02-22.binary.tar.gz)
E(ClOO) = -613.41 (Compiling options: ifort (IFORT) 19.1.2.254 20200623 Intel MKL 2020.2.254)
E(ClO) = -535.14
E(O) = -75.02

Energy from Gaussian:
E(ClOO) = -610.26
E(ClO) = -535.14
E(O) = -75.02 

I think there is a problem with the calculation of ClOO.

Log files and MINP file attached.

Best regards,
Timofey Losev
 
Attachments:

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6 months 3 weeks ago #1068 by kallay
Dear Timofey,
Please download the patches and recompile the code, then try it again.

Best regards,
Mihaly Kallay

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6 months 3 weeks ago #1069 by lsvvvt
Dear Mihaly,

I recompiled MRCC with all patches
But that didn't fix the problem. I got the same energy for ClOO.
E(ClOO) = -613.41

Energy from Gaussian:
E(ClOO) = -610.26

Build info:
the way mrcc was invoked : dmrcc > ClOO.txt
the way build.mrcc was invoked : build.mrcc Intel -pOMP -llibxc -f/home/lsvvt/mrcc
ifort version 2021.1
icc version 2021.1 (gcc version 10.2.0 compatibility)
gcc 10.2.0
ldd (GNU libc) 2.33

Log file and build.mrcc output attached.

Best regards,
Timofey Losev
 
Attachments:

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5 months 3 weeks ago #1079 by lsvvvt
Dear all,

I found a way to solve this problem.
To solve this problem I recompile "integ" without optimization (-O0) and use this parameter in input file "scfdiis_step=2".

Energy with this fix:
E(ClOO) = -610.259345

Energy from Gaussian:
E(ClOO) = -610.259285

Best regards,
Timofey Losev

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