Input and output from DALTON calculations
Casper Steinmann · Figshare · 2017
.mol and .pot input files and logs to use with DALTON to reproduce the numbers used in this study m1: (+)-isoterrein m2: (-)-terrein m3: (+)-isoterrein m4: (-)-terrein The snapshots are numbered according to the following (not so obvious scheme): File structure is:m?/m?_XXXX_pcseg-2.mol where m? refers to either m1, m2, m3 or m4 and XXXX is the snapshot number used. The snapshot number uses the following not-so-obvious naming convention: ending in XXX0 are extracted at 500ns ending in XXX9 are extracted at 1000 nsending in XXX8 are extracted at 1500 nsending in XXX7 are extracted at 2000 nsending in XXX6 are extracted at 1250 nsending in XXX5 are extracted at 1750 ns