Chemistry - Science topic
- I don't want calculations to run for more than 1 week (I do use 4 processors and 40GB; can try to increase it slightly)
- Because of the number of hydrogen bonding I find diffusion function necessary, though adding them to the reference method may demand much more time and computational resources in order to be calculated. How to bypass this problem?
- Maybe just use CCD/aug-cc-pVTZ? However, how long will it be calculating?
- Or just use optimized geometry from B3LYP/aug-cc-pVTZ level as a starting one, and then perform CCSD(T)/aug-cc-pVTZ with frequency and optimization calculations.