Narges Masoumi

2 Questions 31 Answers 0 Followers

Questions related from Narges Masoumi

How I can use split-valence basis sets in ORCA?

I want to use 6-311G basis set for some molecular calculations in ORCA. which flag or command I should use in ORCA input file?

03 June 2022 4,512 1 View

Study the thermochemistry of compounds containg heavy elements by Gaussian?

I would like to find the Gibbs free energy of some molecules which contain Sn element. I tried G2, G3, G4MP2, CBS-QB3 methods but I got the below error: Atomic number out of range for 6-31G basis...

30 July 2021 5,824 9 View