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Questions related from Turbasu Sengupta
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 7,207 4 View
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 484 5 View
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 6,985 3 View
Hello, It will be really helpful if someone can provide whole database (experimental or theoretical) of cohesive energy/atom for the alloys of aluminum and first row d block elements(Sc-Zn). In...
23 July 2015 4,875 0 View
Hello,I need to identify aromaticity in some molecule and qualitatively compare between them. I've already performed NICS using gaussian but it seems to be highly dependent on basis set as well as...
08 June 2015 3,390 7 View
In atomic cluster chemistry,most of the s and p block clusters follows the rule of minimum spin.i.e. most clusters like Al,Na and noble metals has spin multiplicity (2S+1) either 1 or 2 (singlet...
03 June 2015 9,972 5 View
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 6,788 18 View
