Woojin Park

3 Questions 13 Answers 0 Followers

Questions related from Woojin Park

How to restrict "order" of MOs during SCF in Gaussian package?

Hi all, I'm trying to run a single point calculation with swapped MO ( I used guess=Alter to swapped them.) I checked that the MO order is swapped at the beginning of the SCF but it goes back to...

20 September 2023 614 10 View

Radius of solvent?

Hi all, How/where can I find radius of solvents (Acetone, Ethyl acetate, etc)? Many thanks!

21 March 2022 2,372 6 View

How to calculate the strength of intramolecular hydrogen bond?

Hi all, Im trying to calculate the strength of intramolecular hydrogen bond. which software do i need to use? and basic examples please? I appreciate if you can help me. Thank you in advance.

02 December 2020 8,228 9 View