<div dir="ltr">Dear all<div>             I have calculating CO2 adsorption on Au-25 nano cluster. I done the following steps.</div><div>             </div><div>             1. Optimized Au25 cluster </div><div>             2. Optimized CO2 molecule</div><div>             3. Adsorbed CO2 at different positions on the cluster.</div><div><br></div><div>In the third step 1.Can I allowed to constrain the bottom atoms of the cluster </div><div> </div><div>                          2. I use DFT-D2 dispersion correction for physisorption case.</div><div><br></div><div>please suggests any idea ......</div><div><br></div><div><div style="color:rgb(80,0,80);font-size:12.8px"><p style="margin:0cm 0cm 0.0001pt;font-size:12pt;font-family:"times new roman",serif;background-image:initial;background-repeat:initial"><b><span style="font-size:9.5pt">Narendra Nath Ghosh</span></b><span style="font-size:9.5pt"><u></u><u></u></span></p><p style="margin:0cm 0cm 0.0001pt;font-size:12pt;font-family:"times new roman",serif;background-image:initial;background-repeat:initial"><b><span style="font-size:9.5pt">Research Associate</span></b><span style="font-size:9.5pt"><u></u><u></u></span></p><p style="margin:0cm 0cm 0.0001pt;font-size:12pt;font-family:"times new roman",serif;background-image:initial;background-repeat:initial"><b><span style="font-size:9.5pt">University of Gour Banga</span></b><span style="font-size:9.5pt"><u></u><u></u></span></p><p style="margin:0cm 0cm 0.0001pt;font-size:12pt;font-family:"times new roman",serif;background-image:initial;background-repeat:initial"><b><span style="font-size:9.5pt">Malda-732102</span></b><span style="font-size:9.5pt"><u></u><u></u></span></p><p style="margin:0cm 0cm 0.0001pt;font-size:12pt;font-family:"times new roman",serif;background-image:initial;background-repeat:initial"><b><span style="font-size:9.5pt">India</span></b></p><div><b><span style="font-size:9.5pt"><br></span></b></div></div></div></div>