Jonathan-Goodman
commented
1 year ago The --AssumeDFTDone switch is useful for this. DP5 will assume that the files contain completed DFT calculations and use these instead of generating new input files
Closed LucasHaidar closed 1 year ago
Jonathan-Goodman
commented
1 year ago The --AssumeDFTDone switch is useful for this. DP5 will assume that the files contain completed DFT calculations and use these instead of generating new input files
I am trying to use the DP5 tool for my PhD project. I would like to know if there is a possibility to use the DP5 statistics with the data already calculated. If so, how do I enter the experimental and calculated NMR data in the program and thus manage to run DP5?