× 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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Molecular Electron Density Benchmark

2 years 9 months ago - 2 years 9 months ago #988 by lsvvvt
Dear all,

I tried to repeat the calculation from the article pubs.acs.org/doi/10.1021/acs.jctc.7b00550, but the number of grid points in my DENSITY file does not match the number of grid points in reference DENSITY.CC file (drive.google.com/drive/folders/0B4I8Qk8TWhVvS0xYVFN3OGxIaEU).

How could I set the correct grid size?

My input and DENSITY file for H2: drive.google.com/drive/folders/11Ulb850H...dvdoo739?usp=sharing

Compiling options:
ifort (IFORT) 20200623
Intel MKL 2020.2.254

Best regards,
Timofey Losev
Last edit: 2 years 9 months ago by lsvvvt.

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