Subhanjan Majumder

2 Questions 14 Answers 0 Followers

Questions related from Subhanjan Majumder

Can anyone help me to find a suitable basis set for energy calculation of Iodine molecule?

I am trying to compute UV/Vis absorption spectrum for Iodine using Gaussian 09.I use DFT/b3lyp/dgdzvp basis set for this computation and get an absorption peak at about 178 nm which is far appart...

07 July 2019 861 22 View

How to parameterize iodide (I-) ion in AMBER11?

I plan to run classical MD simulation of α-cyclodextrin with iodine and iodide (I-) ion. However, following error appears when the .prmtop and .inpcrd are attempted to be generated. I plan to use...

01 January 1970 1,922 10 View