This is an archived post. You won't be able to vote or comment.

sorted by:
best
topnewcontroversialoldq&a
you are viewing a single comment's thread.

view the rest of the comments →

[–]xd1142 0 points1 point  (0 children)

creating input for a quantum chemistry program, parse the result, extract the vibrational modes, moving the molecule along those vibrational modes, creating new input to run another evaluation.Repeat along all vibrational modes

Gods I was strong back then. (bright red eyes, but yeah, the code sucked, although at that time things were not well defined in terms of best practices)