Currently we output vfile_* and an ngrad.txt, with most of the parameters being written to the directory name. This should be changed to a QChem/ORCA/etc style output file that contains all of the parameters, relevant intermediate steps, and final results in one clean file.
Currently we output vfile_* and an ngrad.txt, with most of the parameters being written to the directory name. This should be changed to a QChem/ORCA/etc style output file that contains all of the parameters, relevant intermediate steps, and final results in one clean file.