Somnath Bhowmick

4 Questions 10 Answers 0 Followers

Questions related from Somnath Bhowmick

How to calculate van der Waals radius theoretically?

I am trying to calculate van der Waals radius for silver atoms and ions. Could anyone explain the steps required to perform accurate calculations.

04 August 2020 2,828 3 View

How to create checkpoint file in molecular dynamics simulation?

Basically I want to save coordinates and momentum of atoms after n time step so that I can restart my calculation in case of an error or exceeding wall time. My MD code is in Fortran.

20 June 2018 8,406 5 View

How do I write my command input for CASSCF calculation in Gaussian?

I am doing some test CASSCF calculation followed by a NBO analysis in Gaussian09. For ex: If I want to analyze the triplet spin of the first excited B2 state (in c2v symmetry) of water, how do I...

10 March 2015 7,032 8 View

How do you calculate dipole moment of an anion?

I want to calculate potential energy curve and change in dipole moment for F- (fluorine anion) approach to the H2 molecule. Since, dipole moment of ionic molecule depends on the choice of...

27 August 2014 9,360 15 View