Viki Kumar Prasad

3 Questions 4 Answers 0 Followers

Questions related from Viki Kumar Prasad

How to computationally perform conformer generation of radicals?

Is there an automatic way to generate conformers for radical like systems in general (a doublet spin multiplicity)? My current system for study is a substituted fullerene with a missing H atom...

01 January 2019 4,799 3 View

What are the advantages of the analytical solutions offered by Hartree-Fock over grid-based integration of DFT in context of large system computation?

I want to know how the analytical solutions of Hartree-Fock can come handy during computation of large systems although the formal scaling order of HF is N^4 compared to N^3 scaling of DFT (where...

05 May 2017 1,211 3 View

How to explain from a TDDFT calculation that a molecule does not show fluorescence??

For a fluorescent molecule, the emission λ can be calculated by TDDFT with the excited state optimized geometry. But how can I tell from a calculation that a molecule is not fluorescent ? For...

04 April 2016 9,398 2 View