Soumyo Sen

4 Questions 6 Answers 0 Followers

Questions related from Soumyo Sen

How to calculate the interaction energy from different types of interactions (pi-pi stacking, dipole-pi interaction)?

I have a system containing two aromatic molecules. One of them contains a functional group with a lone pair. I want to calculate the interaction energy in details. I used PSI4 to perform SAPT2+...

02 February 2017 6,550 4 View

How do the correlation interactions change with distance in moller plesset perturbation calculation?

I am running one system containing two gold atoms in vacuum using mp2, mp3 method with changing the distance between two gold atoms. I tried many different basis set ( lanl2dz, lanl2mb,...

04 April 2015 4,640 4 View

How can I run a system with total 318 electrons with g09 by MP2 method? How much will be its memory requirement?

The system contains heavy atoms and water. Total number of basis function is 396. When the system was running with MP2, the job is running. But the water molecules were almost not moving. Energy...

03 March 2015 2,802 12 View

Can anyone help me to find out the polarizable forcefiled for single gold atom in water?

I need to run an atomistic molecular dynamics simulation of a system in which some neutral gold atoms are randomly distributed in water box. I need to see how the gold atoms behave in water with...

11 November 2014 4,816 3 View