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Molecular Electron Density Benchmark

  • lsvvvt
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3 years 8 months ago - 3 years 8 months ago #988 by lsvvvt
Molecular Electron Density Benchmark was created 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) 19.1.2.254 20200623
Intel MKL 2020.2.254

Best regards,
Timofey Losev
Last edit: 3 years 8 months ago by lsvvvt.

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