Turbasu Sengupta

4 Questions 70 Answers 0 Followers

Questions related from Turbasu Sengupta

Relating SOMO-LUMO gap and stability for a Open shell system (Unrestricted Calculation)?

It is well known that for a closed shell (all electrons are paired up) molecule, the HOMO-LUMO gap is related to its stability. However, I often see that the same argument is used for open-shell...

02 December 2020 6,980 4 View

How to calculate projected local density of state in GPAW or any other package?

Does anyone know how to calculate projected local density of state(PLDOS) in GPAW(https://wiki.fysik.dtu.dk/gpaw/) or any other open source package. What I need is spherical harmonics projected...

29 February 2016 397 5 View

Is there any database available for the band gap of d block elements?

Hi, Can anyone provide any link or complete database about the band gaps of pure d block elements from Sc to Zn. Thanks in advance.

30 August 2015 6,917 3 View

How can one perform a symmetry constrained optimization in gaussian?

I need to optimize a molecule using gaussian which should strictly follow Td point group from start to finish but it seems that halfway during optimization the molecule loses Td point group and...

01 January 2015 6,713 18 View