Mohammednoor Altarawneh

3 Questions 14 Answers 0 Followers

Questions related from Mohammednoor Altarawneh

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...

12 December 2014 4,504 8 View

How can one get the XANES spectra from the VASP?

Is there any additional software for that?

10 October 2014 4,968 6 View

How do you calculate bond dissociation energies in the first excited state?

If I have the reaction C6H5Br = Br + C6H5, can I just get the energies from optimized geometries at TDDFT? I mean, is the procedure different from the gas phase? In the ground state, there is no...

03 March 2014 5,574 12 View