mit-eremin

Could not find a valid valance for Atom - Cu

2

Hi! I'm already stressed Duarte group gonna hate me and @t-young31 in particular, lol, but: I'm working on acetylene behavior in water for CuAAC reaction and conformer search works great...

Parsing total energy or SCF energy of converged geometry

2

Hi! I try to parse Q-Chem output files to get Total energy, enthalpy and entropy. For enthalpy and entropy after I multiply parsed values by *627.50947414 (or *627.50947414/298.15) I get...

Will it be possible to save SMV-type .img files?

3

Hi, I have started using this package for data processing and it has so many great possibilities. I mainly parse and open .img files, but I am curious if converting...