Mridusmita Buragohain

2 Questions 7 Answers 0 Followers

Questions related from Mridusmita Buragohain

Is the use of B3LYP/6311G** or any higher basis set going to affect the absorption band strength of ions and neutral molecules in a similar manner?

Previous researches say that any set of combination of functional and basis set overestimates the output results compared to higher basis set/functional or laboratory experiments, say absorption...

11 December 2019 6,596 2 View

How do we use two different basis sets for two different type of atoms in geomtry optimization calculation in gamess?

Dear all, I have been trying to optimize a molecule that contains Fe and H atoms using B3LYP hybrid functional. For Fe, I am considering 6-311G basis set, while for H atoms, 4-31G basis set is...

10 April 2018 6,163 6 View