Mohammednoor Altarawneh

3 Questions 13 Answers 0 Followers

Questions related from Mohammednoor Altarawneh

How do I obtain geometries of S1 excited states from Gaussian09?

Hello, I am trying to get optimised geometries of brominated benzenes from Gaussian09 using CIS and TD methods. Both gives unexpected shoter C-Br bond lengths (around 1.86 A), even shorter than...

27 March 2015 4,141 5 View

What way can I calculate Singlet and Triplet in VASP?

I am trying to do calculations on adsorptions of singlet and triplet oxygen molecule on a Cu(100) surface? Apart from the ISPIN tag in INCAR, does VASP allow you to specify either triplet or...

16 December 2014 5,757 7 View

How can one get the XANES spectra from the VASP?

Is there any additional software for that?

20 October 2014 6,348 5 View