Justin Thomas K R

2 Questions 9 Answers 0 Followers

Questions related from Justin Thomas K R

Is there a way to do NTO for triplet excitations in ORCA?

I understand that on using the keyword, TRIPLETS TRUE within TDDFT block orca calculates singlet and triplet excitations. However with the DONTO additional keyword, it outputs NTO for singlet...

15 April 2022 6,545 2 View

Can someone suggest the steps to perform NTO analysis in Gaussian 09 and view it using GaussView 5?

Can someone suggest the steps to perform NTO (natural transition orbitals) analysis in Gaussian 09 and view it using GaussView 5? I tried the following code after TDDFT on a...

18 October 2014 5,536 3 View