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  • 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

  • lsvvvt
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3 years 1 month ago #1067 by lsvvvt
Extremely low energy for ClOO was created 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
 

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  • kallay
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3 years 1 month ago #1068 by kallay
Replied by kallay on topic Extremely low energy for ClOO
Dear Timofey,
Please download the patches and recompile the code, then try it again.

Best regards,
Mihaly Kallay

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  • lsvvvt
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3 years 1 month ago #1069 by lsvvvt
Replied by lsvvvt on topic Extremely low energy for ClOO
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
 

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  • lsvvvt
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3 years 5 days ago #1079 by lsvvvt
Replied by lsvvvt on topic Extremely low energy for ClOO
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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