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                                            Nikhil Maroli

running separate qm calculations

Thanks for the response.

running separate qm calculations

Hi, I have a follow-up question. I installed it on a computer, and it is running fine. However, the Gaussian calculations are taking time. Our cluster, which runs Gaussian faster,...

running separate qm calculations

HI, Thanks, it worked. Though, the program is running for few weeks with :+1: Calling: analyze.x /home/nmaroli/programs/poltype/VersionFiles/water.xyz -k /home/nmaroli/programs/poltype/VersionFiles/water.key e> version.out For help, use: python dimorphite_dl.py --help If you use...