i have not personally had an experience with the computational software. but if the software is multithreaded up to 24 cores. it would seem to reason that the the 3930K would be your better choice even with the 5ish % less performance per core.
3770k = 4physical cores and 4 hyper threaded cores= 8 cores/ threads.
3930k = 6 physical cores and 6 hyper threaded cores = 12 cores/threads.
Edit= also both cpus are unlocked ie overclock with a --->