Nguyen Thanh Si

3 Questions 12 Answers 0 Followers

Questions related from Nguyen Thanh Si

How to calculate HOMO-LUMO energy in Gaussian ?

I want to calculate HOMO-LUMO energy in Gaussian, but result .out file apply for alpha and beta orbital energy. Everyone help me, thank you very much 1

06 June 2017 5,572 6 View

How can I overcome negative frequencies that occur during Gaussian calculations?

How can I overcome negative frequencies that occur during Gaussian calculations?. I elongated my atomic positions along the normal coordinates of my imaginary frequency. You see "quer-rc.out"...

05 May 2017 6,479 6 View

Help me. Calculating energy of molecular with Gaussian 98 and Gaussian 09, does its result have different ?

Gibb free energy are calculated by Gaussian 98 and Gaussian 09 that different ?

09 September 2016 369 8 View